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<HTML>
<HEAD>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=windows-1252">
<META NAME="Generator" CONTENT="Microsoft Word 97">
<P><IMG SRC="nwchem_logo.gif" ALT="NWChem - computational chemistry on parallel
computers">
</P>
<HR>
<TITLE>NWChem 3.1 Functionality and Capabilities</TITLE>
</HEAD>
<BODY BGCOLOR="FFFFFF">
<B><P ALIGN="CENTER">NWChem 3.3.1 Functionality and Capabilities</P>
</B>
<P>NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wavefunction or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations. </P>
<P>NWChem is available on almost all high performance computing platforms, workstations, PCs running LINUX, as well as clusters of desktop platforms or workgroup servers. NWChem development has been devoted to providing maximum efficiency on massively parallel processors. It achieves this performance on the 512 node IBM SP system in the EMSL's <a href="http://www.emsl.pnl.gov/pub/mscf">MSCF</a> and on the 512 node CRAY T3E-900 system in the National Energy Research Scientific Computing Center. It has not been optimized for high performance on single processor desktop systems.</P>
<B><P>1. Molecular electronic structure</P>
</B>
<P>The following quantum mechanical methods are available to calculate energies, and analytic first derivatives with respect to atomic coordinates. Second derivatives are computed by finite difference of the first derivatives.</P>
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF, high-spin ROHF). Code to compute analytic second derivatives is being tested. </LI>
<LI>Gaussian orbital based Density Functional Theory (DFT), using many local and non-local exchange-correlation potentials (RHF and UHF) with formal N<SUP>3</SUP> and N<SUP>4</SUP> scaling.</LI>
<LI>MP2 including semi-direct using frozen core and RHF or UHF reference.</LI>
<LI>Complete active space SCF (CASSCF).</LI></UL>
<P>The following methods are available to compute energies only. First and second derivatives are computed by finite difference of the energies.</P>
<UL>
<LI>CCSD(T), with RHF reference.</LI>
<LI>Selected-CI with second-order perturbation correction.</LI>
<LI>MP2 fully-direct with RHF reference.</LI>
<LI>Resolution of the identity integral approximation MP2 (RI-MP2), with RHF and UHF reference.</LI></UL>
<P>For all methods, the following operations may be performed:</P>
<UL>
<LI>Single point energy</LI>
<LI>Geometry optimization (minimization and transition state)</LI>
<LI>Molecular dynamics on the fully <I>ab initio</I> potential energy surface</LI>
<LI>Numerical first and second derivatives automatically computed if analytic derivatives are not available</LI>
<LI>Normal mode vibrational analysis in cartesian coordinates.</LI>
<LI>Generation of an electron density file for graphical display.</LI>
<LI>Evaluation of static, one-electron properties.</LI>
<LI>Electrostatic potential fit of atomic partial charges (CHELPG method with optional RESP restraints or charge constraints)</LI></UL>
<P>In addition, automatic interfaces are provided to:</P>
<UL>
<LI>The COLUMBUS multi-reference CI package</LI>
<LI>The natural bond orbital (NBO) package</LI>
<LI>Python</LI></UL>
<B><P>2. Pseudopotential plane-wave electronic structure</P>
</B>
<P>The following modules are available to compute the energy, minimize the geometry and perform ab initio molecular dynamics using pseudopotential plane-wave DFT with local exchange-correlation potentials.</P>
<UL>
<LI>Fixed step length steepest descent</LI>
<LI>Car-Parrinello (extended Lagrangian dynamics)</LI></UL>
<P>With</P>
<UL>
<LI>LDA and LSDA exchange-correlation potentials (Vosko <I>et al</I>)</LI>
<LI>(<FONT FACE="Symbol">G</FONT> point) Periodic orthorhombic simulation cells </LI>
<LI>Hamann and Troullier-Martins norm-conserving pseudopotentials </LI>
<LI>Modules to convert between small and large plane-wave expansions</LI></UL>
<B><P>3. Periodic system electronic structure</P>
</B>
<P>A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS)) is available to compute energies by periodic Gaussian based DFT with many local and non-local exchange-correlation potentials.</P>
<B>
<P>4. Molecular dynamics</P>
</B>
<P>The following classical molecular simulation functionality is available:</P>
<UL>
<LI>Single configuration energy evaluation</LI>
<LI>Energy minimization</LI>
<LI>Molecular dynamics simulation</LI>
<LI>Free energy simulation (multistep thermodynamic perturbation (MSTP) or multiconfiguration thermodynamic integration (MCTI) methods with options of single and/or dual topologies, double wide sampling, and separation-shifted scaling)</LI></UL>
<P>NWChem also has the capability to combine classical and quantum descriptions in order to perform:</P>
<UL>
<LI>Mixed quantum-mechanics and molecular-mechanics (QM/MM) energy minimization and molecular dynamics simulation</LI>
<LI>Quantum molecular dynamics simulation by using any of the quantum mechanical methods capable of returning gradients.</LI></UL>
<P>The classical force field includes:</P>
<UL>
<LI>Effective pair potentials (functional form used in AMBER, GROMOS, CHARMM, etc.)</LI>
<LI>First order polarization</LI>
<LI>Self consistent polarization</LI>
<LI>Smooth particle mesh Ewald (SPME)</LI>
<LI>Twin range energy and force evaluation</LI>
<LI>Periodic boundary conditions</LI>
<LI>SHAKE constraints</LI>
<LI>Consistent temperature and/or pressure ensembles</LI></UL>
<B>
<P>5. Parallel tools and libraries (ParSoft)</P>
</B>
<UL>
<LI>Global arrays (GA)</LI>
<LI>Agregate Remote Memory Copy Interface (ARMCI)</LI>
<LI>Linear Algebra (PeIGS) and FFT</LI>
<LI>ParIO</LI>
<LI>Memory allocation (MA)</LI></UL>
</BODY>
</HTML>

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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--Converted with LaTeX2HTML 99.2beta8 (1.43)
original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<HTML>
<HEAD>
<!--
<P><IMG SRC="nwchem_logo.gif" ALT="NWChem - computational chemistry on parallel
computers">
</P>
<HR>
-->
<TITLE>Capabilities</TITLE>
</HEAD>
<BR>
<BR>
<BODY BGCOLOR="FFFFFF">
<P>
<H1><CENTER>NWChem 4.0.1 Functionality and Capabilities</CENTER></H1>
<P>
NWChem provides many methods to compute the properties of molecular and
periodic systems using standard quantum mechanical descriptions of the
electronic wavefunction or density. In addition, NWChem has the
capability to perform classical molecular dynamics and free energy
simulations. These approaches may be combined to perform mixed
quantum-mechanics and molecular-mechanics simulations.
<P>
NWChem is available on almost all high performance computing platforms,
workstations, PCs running LINUX, as well as clusters of desktop platforms or
workgroup servers. NWChem development has been devoted to providing
maximum efficiency on massively parallel processors. It achieves this performance
on the 512 node IBM SP system in the EMSL's MSCF and on the 512 node CRAY
T3E-900 system in the National Energy Research Scientific Computing Center. It
has not been optimized for high performance on single processor desktop systems.
<P>
<H1>
1. Molecular electronic structure
</H1>
<P>
The following quantum mechanical methods are available to calculate
energies and analytic first derivatives with respect to atomic
coordinates. Second derivatives are computed by finite difference of
the first derivatives.
<P>
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF, high-spin
ROHF).
</LI>
<LI>Gaussian Density Functional Theory (DFT), using many local and
non-local exchange-correlation potentials (RHF or UHF)
with formal <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img26.gif"
ALT="$N^3$"> and <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img27.gif"
ALT="$N^4$"> scaling.
</LI>
<LI>Spin-orbit DFT (SODFT), using many local and non-local
exchange-correlation potentials (UHF).
</LI>
<LI>MP2 including semi-direct using frozen core and RHF and UHF reference.
</LI>
<LI>Complete active space SCF (CASSCF).
<P>
</LI>
</UL>
<P>
The following methods are available to compute energies only. First
and second derivatives are computed by finite difference of the
energies.
<UL>
<LI>CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference.
</LI>
<LI>Selected-CI with second-order perturbation correction.
</LI>
<LI>MP2 fully-direct with RHF reference.
</LI>
<LI>Resolution of the identity integral approximation MP2 (RI-MP2), with
RHF and UHF reference.
</LI>
</UL>
<P>
For all methods, the following operations may be performed:
<UL>
<LI>Single point energy
</LI>
<LI>Geometry optimization (minimization and transition state)
</LI>
<LI>Molecular dynamics on the fully <EM>ab initio</EM> potential energy
surface
</LI>
<LI>Numerical first and second derivatives automatically computed if
analytic derivatives are not available
</LI>
<LI>Normal mode vibrational analysis in cartesian coordinates
</LI>
<LI>ONIOM hybrid method of Morokuma and co-workers
</LI>
<LI>Generation of the electron density file for graphical display
</LI>
<LI>Evaluation of static, one-electron properties.
</LI>
<LI>Electrostatic potential fit of atomic partial charges (CHELPG method with
optional RESP restraints or charge constraints)
</LI>
</UL>
<P>
For closed and open shell SCF and DFT:
<UL>
<LI>COSMO energies - the continuum solvation 'Conductor-Like Screening' Model
of A. Klamt and G. Schuurmann to describe dielectric screening effects in
solvents.
</LI>
</UL>
<P>
In addition, automatic interfaces are provided to
<UL>
<LI>The COLUMBUS multi-reference CI package
</LI>
<LI>The natural bond orbital (NBO) package
</LI>
<LI>Python
</LI>
</UL>
<P>
<H1>
2. Relativistic effects
</H1>
<P>
The following methods for including relativity in quantum chemistry
calculations are available:
<UL>
<LI>The spin-free one-electron Douglas-Kroll approximation is available for all
quantum mechanical methods and their gradients.
</LI>
<LI>Dyall's spin-free Modified Dirac Hamiltonian approximation is available
for the Hartree-Fock method and its gradients.
</LI>
<LI>One-electron spin-orbit effects can be included via spin-orbit potentials.
This option is available for DFT and its gradients, but has to be run without
symmetry.
</LI>
</UL>
<P>
<H1>
3. Pseudopotential plane-wave electronic structure
</H1>
<P>
The following modules are available to compute the energy, minimize the
geometry and perform ab initio molecular dynamics using pseudopotential
plane-wave DFT.
<P>
<UL>
<LI>Fixed step length steepest descent
</LI>
<LI>Conuugate Gradient
</LI>
<LI>Car-Parrinello (extended Lagrangian dynamics)
</LI>
</UL>
<P>
With
<P>
<UL>
<LI>Vosko and PBE96 exchange-correlation potentials (restricted
and unrestricted)
</LI>
<LI>(Gamma point) Periodic orthorhombic simulation cells for calculating
molecules, liquids, crystals, and surfaces
</LI>
<LI>Aperiodic orthorhombic simulations cells for calculating molecules that
are charged or highly polar
</LI>
<LI>Constant energy and constant temperature Car-Parrinello simulations
</LI>
<LI>Hamann and Troullier-Martins norm-conserving pseudopotentials with opt
ional semicore corrections
</LI>
<LI>Modules to convert between small and large plane-wave expansions
</LI>
<LI>Interface to DRIVER, STEPPER, and VIB modules
</LI>
<LI>Mulliken analysis
</LI>
</UL>
<P>
<H1>
4. Periodic system electronic structure
</H1>
<P>
A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS))
is available to compute energies by Gaussian Density
Functional Theory (DFT) with many local and non-local
exchange-correlation potentials.
<P>
<H1>
5. Molecular dynamics
</H1>
<P>
The following functionality is available for classical molecular
simulations:
<UL>
<LI>Single configuration energy evaluation
</LI>
<LI>Energy minimization
</LI>
<LI>Molecular dynamics simulation
</LI>
<LI>Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with
options of single and/or dual topologies, double wide sampling, and
separation-shifted scaling)
</LI>
</UL>
<P>
The classical force field includes:
<UL>
<LI>Effective pair potentials (functional form used in AMBER, GROMOS,
CHARMM, etc.)
</LI>
<LI>First order polarization
</LI>
<LI>Self consistent polarization
</LI>
<LI>Smooth particle mesh Ewald (SPME)
</LI>
<LI>Twin range energy and force evaluation
</LI>
<LI>Periodic boundary conditions
</LI>
<LI>SHAKE constraints
</LI>
<LI>Consistent temperature and/or pressure ensembles
</LI>
</UL>
<P>
NWChem also has the capability to combine classical and quantum
descriptions in order to perform:
<UL>
<LI>Mixed quantum-mechanics and molecular-mechanics (QM/MM)
minimizations and molecular dynamics simulation , and
</LI>
<LI>Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
</LI>
</UL>
<P>
<H1>
6. Python
</H1>
<P>
The Python programming language has been embedded within NWChem and
many of the high level capabilities of NWChem can be easily combined
and controlled by the user to perform complex operations.
<P>
<H1>
7. Parallel tools and libraries (ParSoft)
</H1>
<P>
<UL>
<LI>Global arrays (GA)
</LI>
<LI>Agregate Remote Memory Copy Interface (ARMCI)
</LI>
<LI>Linear Algebra (PeIGS) and FFT
</LI>
<LI>ParIO
</LI>
<LI>Memory allocation (MA)
</LI>
</UL>
<P>
</BODY>
</HTML>

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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 3.2 Final//EN">
<!--Converted with LaTeX2HTML 99.2beta8 (1.43)
original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<HTML>
<HEAD>
<!--
<P><IMG SRC="nwchem_logo.gif" ALT="NWChem - computational chemistry on parallel
computers">
</P>
<HR>
-->
<TITLE>Capabilities</TITLE>
</HEAD>
<BR>
<BR>
<BODY BGCOLOR="FFFFFF">
<P>
<H1><CENTER>NWChem 4.1 Functionality and Capabilities</CENTER></H1>
<P>
NWChem provides many methods to compute the properties of molecular and
periodic systems using standard quantum mechanical descriptions of the
electronic wavefunction or density. In addition, NWChem has the
capability to perform classical molecular dynamics and free energy
simulations. These approaches may be combined to perform mixed
quantum-mechanics and molecular-mechanics simulations.
<P>
NWChem is available on almost all high performance computing platforms,
workstations, PCs running LINUX, as well as clusters of desktop platforms or
workgroup servers. NWChem development has been devoted to providing
maximum efficiency on massively parallel processors. It achieves this performance
on the 512 node IBM SP system in the EMSL's MSCF and on the 512 node CRAY
T3E-900 system in the National Energy Research Scientific Computing Center. It
has not been optimized for high performance on single processor desktop systems.
<P>
<H1>
1. Molecular electronic structure
</H1>
<P>
The following quantum mechanical methods are available to calculate
energies, analytic first derivatives and second derivatives with respect to atomic
coordinates.
<P>
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF).</LI>
<LI>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img26.gif"
ALT="$N^3$"> and <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img27.gif"
ALT="$N^4$"> scaling.
</LI>
</UL>
<P>
The following methods are available to calculate energies and analytic
first derivatives with respect to atomic coordinates. Second derivatives
are computed by finite difference of the first derivatives.
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (ROHF)</LI>
<LI>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img26.gif"
ALT="$N^3$"> and <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img27.gif"
ALT="$N^4$"> scaling.</LI>
<LI>Spin-orbit DFT (SODFT), using many local and non-local
exchange-correlation potentials (UHF)</LI>
<LI>MP2 including semi-direct using frozen core and RHF and UHF reference.</LI>
<LI>Complete active space SCF (CASSCF)</LI>
</UL>
<P>
The following methods are available to compute energies only. First
and second derivatives are computed by finite difference of the
energies.
<UL>
<LI>CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference</LI>
<LI>Selected-CI with second-order perturbation correction</LI>
<LI>MP2 fully-direct with RHF reference</LI>
<LI>Resolution of the identity integral approximation MP2 (RI-MP2), with
RHF and UHF reference.</LI>
</UL>
<P>
For all methods, the following operations may be performed:
<UL>
<LI>Single point energy</LI>
<LI>Geometry optimization (minimization and transition state)</LI>
<LI>Molecular dynamics on the fully <EM>ab initio</EM> potential energy
surface</LI>
<LI>Numerical first and second derivatives automatically computed if
analytic derivatives are not available</LI>
<LI>Normal mode vibrational analysis in cartesian coordinates</LI>
<LI>ONIOM hybrid method of Morokuma and co-workers</LI>
<LI>Generation of the electron density file for graphical display</LI>
<LI>Evaluation of static, one-electron properties</LI>
<LI>Electrostatic potential fit of atomic partial charges (CHELPG method with
optional RESP restraints or charge constraints)</LI>
</UL>
<P>
For closed and open shell SCF and DFT:
<UL>
<LI>COSMO energies - the continuum solvation 'Conductor-Like Screening' Model
of A. Klamt and G. Schuurmann to describe dielectric screening effects in
solvents.</LI>
</UL>
<P>
In addition, automatic interfaces are provided to
<UL>
<LI>The COLUMBUS multi-reference CI package</LI>
<LI>The natural bond orbital (NBO) package</LI>
<LI>Python</LI>
</UL>
<P>
<H1>
2. Relativistic effects
</H1>
<P>
The following methods for including relativity in quantum chemistry
calculations are available:
<UL>
<LI>The spin-free one-electron Douglas-Kroll approximation is available for all
quantum mechanical methods and their gradients.</LI>
<LI>Dyall's spin-free Modified Dirac Hamiltonian approximation is available
for the Hartree-Fock method and its gradients.</LI>
<LI>One-electron spin-orbit effects can be included via spin-orbit potentials.
This option is available for DFT and its gradients, but has to be run without
symmetry.</LI>
</UL>
<P>
<H1>
3. Pseudopotential plane-wave electronic structure
</H1>
<P>
Two modules are available to compute the energy, optimize the
geometry, numerical second derivatives, and perform ab initio
molecular dynamics using pseudopotential plane-wave DFT.
<P>
<UL>
<LI>PSPW - (Pseudopotential plane-wave) A gamma point code for calculating
molecules, liquids, crystals, and surfaces.</LI>
<LI>Band - A prototype band structure code for calculating crystals and
surfaces with small band gaps (e.g. semi-conductors and metals)</LI>
</UL>
<P>
<b>With</b>
<P>
<UL>
<LI>Conjugate gradient and limited memory BFGS minimization</LI>
<LI>Car-Parrinello (extended Lagrangian dynamics)</LI>
<LI>Constant energy and constant temperature Car-Parrinello simulations</LI>
<LI>Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello</LI>
<LI>Pseudopotential libraries</LI>
<LI>Hamann and Troullier-Martins norm-conserving pseudopotentials with
optional semicore corrections</LI>
<LI>Automated wavefunction initial guess, now with LCAO</LI>
<LI>Vosko and PBE96 exchange-correlation potentials (spin-restricted
and unrestricted)</LI>
<LI>Orthorhombic simulation cells with periodic and free space boundary conditions.</LI>
<LI>Modules to convert between small and large plane-wave expansions</LI>
<LI>Interface to DRIVER, STEPPER, and VIB modules</LI>
<LI>Polarization through the use of point charges</LI>
<LI>Mulliken, point charge, DPLOT (wavefunction, density and electrostatic
potential plotting) analysis</LI>
</UL>
<P>
<H1>
4. Periodic system electronic structure
</H1>
<P>
A module (Gaussian Approach to Polymers, Surfaces and Solids (GAPSS))
is available to compute energies by Gaussian Density
Functional Theory (DFT) with many local and non-local
exchange-correlation potentials.
<P>
<H1>
5. Molecular dynamics
</H1>
<P>
The following functionality is available for classical molecular
simulations:
<UL>
<LI>Single configuration energy evaluation</LI>
<LI>Energy minimization</LI>
<LI>Molecular dynamics simulation</LI>
<LI>Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with
options of single and/or dual topologies, double wide sampling, and
separation-shifted scaling)</LI>
</UL>
<P>
The classical force field includes:
<UL>
<LI>Effective pair potentials (functional form used in AMBER, GROMOS,
CHARMM, etc.) </LI>
<LI>First order polarization</LI>
<LI>Self consistent polarization</LI>
<LI>Smooth particle mesh Ewald (SPME) </LI>
<LI>Twin range energy and force evaluation </LI>
<LI>Periodic boundary conditions</LI>
<LI>SHAKE constraints </LI>
<LI>Consistent temperature and/or pressure ensembles</LI>
</UL>
<P>
NWChem also has the capability to combine classical and quantum
descriptions in order to perform:
<UL>
<LI>Mixed quantum-mechanics and molecular-mechanics (QM/MM)
minimizations and molecular dynamics simulation , and</LI>
<LI>Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.</LI>
</UL>
<P>
<H1>
6. Python
</H1>
<P>
The Python programming language has been embedded within NWChem and
many of the high level capabilities of NWChem can be easily combined
and controlled by the user to perform complex operations.
<P>
<H1>
7. Parallel tools and libraries (ParSoft)
</H1>
<P>
<UL>
<LI>Global arrays (GA)</LI>
<LI>Agregate Remote Memory Copy Interface (ARMCI)</LI>
<LI>Linear Algebra (PeIGS) and FFT</LI>
<LI>ParIO</LI>
<LI>Memory allocation (MA)</LI>
</UL>
<P>
</BODY>
</HTML>

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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN"
"http://www.w3.org/TR/html4/loose.dtd">
<!--Converted with LaTeX2HTML 99.2beta8 (1.43)
original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<HTML>
<HEAD>
<!--
<P><IMG SRC="nwchem_logo.gif" ALT="NWChem - computational chemistry on parallel
computers">
</P>
<HR>
-->
<TITLE>Capabilities</TITLE>
<link rel="stylesheet" type="text/css" href="shared/nwchem_basic.css">
</HEAD>
<BR>
<BR>
<BODY BGCOLOR="FFFFFF">
<table width="650">
<tr><td>
<P>
<H1><CENTER>NWChem 4.6 Functionality and Capabilities</CENTER></H1>
<P>
NWChem provides many methods to compute the properties of molecular and
periodic systems using standard quantum mechanical descriptions of the
electronic wavefunction or density. In addition, NWChem has the
capability to perform classical molecular dynamics and free energy
simulations. These approaches may be combined to perform mixed
quantum-mechanics and molecular-mechanics simulations.
<P>
NWChem is available on almost all high performance computing platforms,
workstations, PCs running LINUX, as well as clusters of desktop platforms or
workgroup servers. NWChem development has been devoted to providing
maximum efficiency on massively parallel processors. It achieves this performance
on the 128 node Hewlett Packard Linux system in the EMSL's MSCF. It
has not been optimized for high performance on single processor desktop systems.
<P>
<H2>
1. Molecular electronic structure
</H2>
<P>
The following quantum mechanical methods are available to calculate
energies, analytic first derivatives and second derivatives with respect to atomic
coordinates.
<P>
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF).</LI>
<LI>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img26.gif"
ALT="$N^3$"> and <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img27.gif"
ALT="$N^4$"> scaling.
</LI>
</UL>
<P>
The following methods are available to calculate energies and analytic
first derivatives with respect to atomic coordinates. Second derivatives
are computed by finite difference of the first derivatives.
<UL>
<LI>Self Consistent Field (SCF) or Hartree Fock (ROHF)</LI>
<LI>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img26.gif"
ALT="$N^3$"> and <IMG
WIDTH="26" HEIGHT="16" ALIGN="BOTTOM" BORDER="0"
SRC="img27.gif"
ALT="$N^4$"> scaling.</LI>
<LI>Spin-orbit DFT (SODFT), using many local and non-local
exchange-correlation potentials (UHF)</LI>
<LI>MP2 including semi-direct using frozen core and RHF and UHF reference.</LI>
<LI>Complete active space SCF (CASSCF)</LI>
</UL>
<P>
The following methods are available to compute energies only. First
and second derivatives are computed by finite difference of the
energies.
<UL>
<LI>CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference</LI>
<LI>Selected-CI with second-order perturbation correction</LI>
<LI>MP2 fully-direct with RHF reference</LI>
<LI>Resolution of the identity integral approximation MP2 (RI-MP2), with
RHF and UHF reference.</LI>
</UL>
<P>
For all methods, the following operations may be performed:
<UL>
<LI>Single point energy</LI>
<LI>Geometry optimization (minimization and transition state)</LI>
<LI>Molecular dynamics on the fully <EM>ab initio</EM> potential energy
surface</LI>
<LI>Numerical first and second derivatives automatically computed if
analytic derivatives are not available</LI>
<LI>Normal mode vibrational analysis in cartesian coordinates</LI>
<LI>ONIOM hybrid method of Morokuma and co-workers</LI>
<LI>Generation of the electron density file for graphical display</LI>
<LI>Evaluation of static, one-electron properties</LI>
<LI>Electrostatic potential fit of atomic partial charges (CHELPG method with
optional RESP restraints or charge constraints)</LI>
</UL>
<P>
For closed and open shell SCF and DFT:
<UL>
<LI>COSMO energies - the continuum solvation 'Conductor-Like Screening' Model
of A. Klamt and G. Schuurmann to describe dielectric screening effects in
solvents.</LI>
</UL>
<P>
In addition, automatic interfaces are provided to
<UL>
<LI>The natural bond orbital (NBO) package</LI>
<LI>Python</LI>
<LI>POLYRATE, which is a program for the calculation of chemical reaction rates of polyatomic species (and also atoms and diatroms as special cases).</LI>
</UL>
<P>
<H2>
2. Relativistic effects
</H2>
<P>
The following methods for including relativity in quantum chemistry
calculations are available:
<UL>
<LI>The spin-free one-electron Douglas-Kroll approximation is available for all
quantum mechanical methods and their gradients.</LI>
<LI>Dyall's spin-free Modified Dirac Hamiltonian approximation is available
for the Hartree-Fock method and its gradients.</LI>
<LI>One-electron spin-orbit effects can be included via spin-orbit potentials.
This option is available for DFT and its gradients, but has to be run without
symmetry.</LI>
</UL>
<P>
<H2>
3. Pseudopotential plane-wave electronic structure
</H2>
<P>
Two modules are available to compute the energy, optimize the
geometry, numerical second derivatives, and perform ab initio
molecular dynamics using pseudopotential plane-wave DFT.
<P>
<UL>
<LI>PSPW - (Pseudopotential plane-wave) A gamma point code for calculating
molecules, liquids, crystals, and surfaces.</LI>
<LI>Band - A prototype band structure code for calculating crystals and
surfaces with small band gaps (e.g. semi-conductors and metals)</LI>
</UL>
<P>
<b>With</b>
<P>
<UL>
<LI>Conjugate gradient and limited memory BFGS minimization</LI>
<LI>Car-Parrinello (extended Lagrangian dynamics)</LI>
<LI>Constant energy and constant temperature Car-Parrinello simulations</LI>
<LI>Fixed atoms in cartesian and SHAKE constraints in Car-Parrinello</LI>
<LI>Pseudopotential libraries</LI>
<LI>Hamann and Troullier-Martins norm-conserving pseudopotentials with
optional semicore corrections</LI>
<LI>Automated wavefunction initial guess, now with LCAO</LI>
<LI>Vosko and PBE96 exchange-correlation potentials (spin-restricted
and unrestricted)</LI>
<LI>Orthorhombic simulation cells with periodic and free space boundary conditions.</LI>
<LI>Modules to convert between small and large plane-wave expansions</LI>
<LI>Interface to DRIVER, STEPPER, and VIB modules</LI>
<LI>Polarization through the use of point charges</LI>
<LI>Mulliken, point charge, DPLOT (wavefunction, density and electrostatic
potential plotting) analysis</LI>
</UL>
<H2>
4. Molecular dynamics
</H2>
<P>
The following functionality is available for classical molecular
simulations:
<UL>
<LI>Single configuration energy evaluation</LI>
<LI>Energy minimization</LI>
<LI>Molecular dynamics simulation</LI>
<LI>Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with
options of single and/or dual topologies, double wide sampling, and
separation-shifted scaling)</LI>
</UL>
<P>
The classical force field includes:
<UL>
<LI>Effective pair potentials (functional form used in AMBER, GROMOS,
CHARMM, etc.) </LI>
<LI>First order polarization</LI>
<LI>Self consistent polarization</LI>
<LI>Smooth particle mesh Ewald (SPME) </LI>
<LI>Twin range energy and force evaluation </LI>
<LI>Periodic boundary conditions</LI>
<LI>SHAKE constraints </LI>
<LI>Consistent temperature and/or pressure ensembles</LI>
</UL>
<P>
NWChem also has the capability to combine classical and quantum
descriptions in order to perform:
<UL>
<LI>Mixed quantum-mechanics and molecular-mechanics (QM/MM)
minimizations and molecular dynamics simulation , and</LI>
<LI>Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.</LI>
</UL>
<P>
<H2>
5. Python
</H2>
<P>
The Python programming language has been embedded within NWChem and
many of the high level capabilities of NWChem can be easily combined
and controlled by the user to perform complex operations.
<P>
<H2>
6. Parallel tools and libraries (ParSoft)
</H2>
<P>
<UL>
<LI>Global arrays (GA)</LI>
<LI>Agregate Remote Memory Copy Interface (ARMCI)</LI>
<LI>Linear Algebra (PeIGS) and FFT</LI>
<LI>ParIO</LI>
<LI>Memory allocation (MA)</LI>
</UL>
<P>
<hr>
<i>Updated: Wed. Sept. 10 17:16:21 PDT 2003</i>
</td></tr></table>
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original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<title>Capabilities</title>
<link rel="stylesheet" type="text/css" href="shared/nwchem_basic.css">
</head>
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<tbody>
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<td>
<br>
<table>
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<tr>
<td align="left" width="325"><img src="images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
<td align="right" width="325" valign="bottom">
<a href="nwchem_main.html">NWChem Home</a> |
<a href="disclaimer.html">Security & Privacy</a> |
<a href="http://www.pnl.gov" target="_blank">PNNL</a>
</td>
</tr>
</tbody>
</table>
<hr>
<h1>NWChem 4.7 Functionality and Capabilities</h1>
<br>
<p>NWChem provides many methods to compute the properties of
molecular and
periodic systems using standard quantum mechanical descriptions of the
electronic wavefunction or density. In addition, NWChem has the
capability to perform classical molecular dynamics and free energy
simulations. These approaches may be combined to perform mixed
quantum-mechanics and molecular-mechanics simulations. </p>
<p>NWChem is available on almost all high performance computing
platforms,
workstations, PCs running LINUX, as well as clusters of desktop
platforms or
workgroup servers. NWChem development has been devoted to providing
maximum efficiency on massively parallel processors. It achieves this
performance
on the 1960 processors HP Itanium2 system in the EMSL's MSCF. It has
not been optimized for high performance on single processor desktop
systems.<span style="font-weight: bold;"><br>
</span><a name="SECTION00610000000000000000"></a></p>
<p></p>
<h1><small><a name="SECTION00610000000000000000">1. Molecular
electronic structure</a>
</small></h1>
<p>
The following quantum mechanical methods are available to calculate
energies, analytic first derivatives and second derivatives with
respect to atomic
coordinates. </p>
<p></p>
<ul>
<li>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF).
</li>
<li>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal N<sup>3</sup> and N<sup>4</sup> scaling.
</li>
</ul>
<p>
The following methods are available to calculate energies and analytic
first derivatives with respect to atomic coordinates. Second
derivatives are computed by finite difference of the first derivatives.
</p>
<p></p>
<ul>
<li>Self Consistent Field (SCF) or Hartree Fock (ROHF). </li>
<li>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-unrestricted)
with formal N<sup>3</sup> and N<sup>4</sup> scaling.
</li>
<li>Spin-orbit DFT (SODFT), using many local and non-local
(gradient-corrected)
exchange-correlation potentials (spin-unrestricted).
</li>
<li>MP2 including semi-direct using frozen core and RHF and UHF
reference.
</li>
<li>Complete active space SCF (CASSCF).
</li>
</ul>
<p>
The following methods are available to compute energies only. First
and second derivatives are computed by finite difference of the
energies.
</p>
<ul>
<li>CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference.
</li>
<li>Selected-CI with second-order perturbation correction.
</li>
<li>MP2 fully-direct with RHF reference.
</li>
<li>Resolution of the identity integral approximation MP2
(RI-MP2), with RHF and UHF reference.
</li>
<li>CIS, TDHF, TDDFT, and Tamm-Dancoff TDDFT for excited states
with RHF, UHF, RDFT, or UDFT reference.
</li>
<li>CCSD(T) and CCSD[T] for closed- and open-shell systems (TCE
module)
</li>
<li>UCCD, ULCCD, UCCSD, ULCCSD, UQCISD, UCCSDT, and UCCSDTQ
with RHF, UHF, or ROHF reference.
</li>
<li>UCISD, UCISDT, and UCISDTQ with RHF, UHF, or ROHF
reference.
</li>
<li>Non-canonical UMP2, UMP3, and UMP4 with RHF or UHF
reference.
</li>
<li>EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies,
transition
moments, and excited-state dipole moments of closed- and open-shell
systems
</li>
<li>CCSD, CCSDT, CCSDTQ for dipole moments of closed- and
open-shell
systems
</li>
</ul>
<p>
For all methods, the following operations may be performed:
</p>
<ul>
<li>Single point energy
</li>
<li>Geometry optimization (minimization and transition state)
</li>
<li>Molecular dynamics on the fully <em>ab initio</em>
potential energy surface
</li>
<li>Numerical first and second derivatives automatically
computed if analytic derivatives are not available
</li>
<li>Normal mode vibrational analysis in cartesian coordinates
</li>
<li>ONIOM hybrid method of Morokuma and co-workers
</li>
<li>Generation of the electron density file for graphical
display
</li>
<li>Evaluation of static, one-electron properties.
</li>
<li>Electrostatic potential fit of atomic partial charges
(CHELPG method with optional RESP restraints or charge constraints)
</li>
</ul>
<p>
For closed and open shell SCF and DFT:
</p>
<ul>
<li>COSMO energies - the continuum solvation `COnductor-like
Screening MOdel' of A. Klamt and G. Sch&uuml;&uuml;rmann to describe
dielectric screening effects in solvents.
</li>
</ul>
<p>
In addition, automatic interfaces are provided to
</p>
<ul>
<li>The natural bond orbital (NBO) package
</li>
<li>Python
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00620000000000000000">2. Relativistic
effects</a>
</small></h1>
<p>
The following methods for including relativity in quantum chemistry
calculations are available:
</p>
<ul>
<li>The spin-free one-electron Douglas-Kroll approximation is
available for all quantum mechanical methods and their gradients.
</li>
<li>Dyall's spin-free Modified Dirac Hamiltonian approximation
is available for the Hartree-Fock method and its gradients.
</li>
<li>One-electron spin-orbit effects can be included via
spin-orbit potentials. This option is available for DFT and its
gradients, but has to be run without symmetry.
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00630000000000000000">3.
Pseudopotential plane-wave electronic structure</a>
</small></h1>
<p>
Two modules are available to compute the energy, optimize the
geometry, numerical second derivatives, and perform ab initio molecular
dynamics using pseudopotential plane-wave DFT.
</p>
<p></p>
<ul>
<li>PSPW - (Pseudopotential plane-wave) A gamma point code for
calculating
molecules, liquids, crystals, and surfaces.
</li>
<li>Band - A prototype band structure code for calculating
crystals and surfaces with small band gaps (e.g. semi-conductors and
metals)
</li>
</ul>
<p>
With
</p>
<p></p>
<ul>
<li>Conjugate gradient and limited memory BFGS minimization
</li>
<li>Car-Parrinello (extended Lagrangian dynamics)
</li>
<li>Constant energy and constant temperature Car-Parrinello
simulations
</li>
<li>Fixed atoms in cartesian and SHAKE constraints in
Car-Parrinello
</li>
<li>Pseudopotential libraries
</li>
<li>Hamann and Troullier-Martins norm-conserving
pseudopotentials with optional semicore corrections
</li>
<li>Automated wavefunction initial guess, now with LCAO
</li>
<li>Vosko and PBE96 exchange-correlation potentials
(spin-restricted and unrestricted)
</li>
<li>Orthorhombic simulation cells with periodic and
free space boundary conditions.
</li>
<li>Modules to convert between small and large plane-wave
expansions
</li>
<li>Interface to DRIVER, STEPPER, and VIB modules
</li>
<li>Polarization through the use of point charges
</li>
<li>Mulliken, point charge, DPLOT (wavefunction, density and
electrostatic
potential plotting) analysis
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00640000000000000000">4. Molecular
dynamics</a>
</small></h1>
<p>
The following functionality is available for classical molecular
simulations:
</p>
<ul>
<li>Single configuration energy evaluation
</li>
<li>Energy minimization
</li>
<li>Molecular dynamics simulation
</li>
<li>Free energy simulation (multistep thermodynamic
perturbation (MSTP) or multiconfiguration thermodynamic integration
(MCTI) methods with options of single and/or dual topologies, double
wide sampling, and separation-shifted scaling)
</li>
</ul>
<p>
The classical force field includes:
</p>
<ul>
<li>Effective pair potentials (functional form used in AMBER,
GROMOS, CHARMM, etc.) </li>
<li>First order polarization
</li>
<li>Self consistent polarization
</li>
<li>Smooth particle mesh Ewald (SPME) </li>
<li>Twin range energy and force evaluation </li>
<li>Periodic boundary conditions
</li>
<li>SHAKE constraints </li>
<li>Consistent temperature and/or pressure ensembles
</li>
</ul>
<p>
NWChem also has the capability to combine classical and quantum
descriptions in order to perform:
</p>
<ul>
<li>Mixed quantum-mechanics and molecular-mechanics (QM/MM)
minimizations and molecular dynamics simulation , and
</li>
<li>Quantum molecular dynamics simulation by using any of the
quantum mechanical methods capable of returning gradients.
</li>
</ul>
<p>
By using the DIRDYVTST module of NWChem, the user can write an input
file to the POLYRATE program, which can be used to calculate rate
constants including quantum mechanical vibrational energies and
tunneling
contributions.
</p>
<p></p>
<h1><small><a name="SECTION00650000000000000000">5. Python</a>
</small></h1>
<p>
The Python programming language has been embedded within NWChem and
many of the high level capabilities of NWChem can be easily combined
and controlled by the user to perform complex operations.
</p>
<p></p>
<h1><small><a name="SECTION00660000000000000000">6. Parallel
tools and libraries (ParSoft)</a>
</small></h1>
<p>
</p>
<ul>
<li>Global arrays (GA)
</li>
<li>Aggregate Remote Memory Copy Interface (ARMCI)
</li>
<li>Linear Algebra (PeIGS) and FFT
</li>
<li>ParIO
</li>
<li>Memory allocation (MA)
</li>
</ul>
<p></p>
<hr>
Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
Updated: March 3, 2005
</td>
</tr>
</tbody>
</table>
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<head>
<!--Converted with LaTeX2HTML 99.2beta8 (1.43)
original version by: Nikos Drakos, CBLU, University of Leeds
* revised and updated by: Marcus Hennecke, Ross Moore, Herb Swan
* with significant contributions from:
Jens Lippmann, Marek Rouchal, Martin Wilck and others -->
<title>Capabilities</title>
<link rel="stylesheet" type="text/css" href="../shared/nwchem_basic.css">
</head>
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<tbody>
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<td>
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<table>
<tbody>
<tr>
<td align="left" width="325"><img src="../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
<td align="right" width="325" valign="bottom">
<a href="../nwchem_main.html">NWChem Home</a> |
<a href="../disclaimer.html">Security & Privacy</a> |
<a href="http://www.pnl.gov" target="_blank">PNNL</a>
</td>
</tr>
</tbody>
</table>
<hr>
<h1>NWChem 4.7 Functionality and Capabilities</h1>
<br>
<p>NWChem provides many methods to compute the properties of
molecular and
periodic systems using standard quantum mechanical descriptions of the
electronic wavefunction or density. In addition, NWChem has the
capability to perform classical molecular dynamics and free energy
simulations. These approaches may be combined to perform mixed
quantum-mechanics and molecular-mechanics simulations. </p>
<p>NWChem is available on almost all high performance computing
platforms,
workstations, PCs running LINUX, as well as clusters of desktop
platforms or
workgroup servers. NWChem development has been devoted to providing
maximum efficiency on massively parallel processors. It achieves this
performance
on the 1960 processors HP Itanium2 system in the EMSL's MSCF. It has
not been optimized for high performance on single processor desktop
systems.<span style="font-weight: bold;"><br>
</span><a name="SECTION00610000000000000000"></a></p>
<p></p>
<h1><small><a name="SECTION00610000000000000000">1. Molecular
electronic structure</a>
</small></h1>
<p>
The following quantum mechanical methods are available to calculate
energies, analytic first derivatives and second derivatives with
respect to atomic
coordinates. </p>
<p></p>
<ul>
<li>Self Consistent Field (SCF) or Hartree Fock (RHF, UHF).
</li>
<li>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-restricted)
with formal N<sup>3</sup> and N<sup>4</sup> scaling.
</li>
</ul>
<p>
The following methods are available to calculate energies and analytic
first derivatives with respect to atomic coordinates. Second
derivatives are computed by finite difference of the first derivatives.
</p>
<p></p>
<ul>
<li>Self Consistent Field (SCF) or Hartree Fock (ROHF). </li>
<li>Gaussian Density Functional Theory (DFT), using many local,
non-local (gradient-corrected), and hybrid (local, non-local, and HF)
exchange-correlation potentials (spin-unrestricted)
with formal N<sup>3</sup> and N<sup>4</sup> scaling.
</li>
<li>Spin-orbit DFT (SODFT), using many local and non-local
(gradient-corrected)
exchange-correlation potentials (spin-unrestricted).
</li>
<li>MP2 including semi-direct using frozen core and RHF and UHF
reference.
</li>
<li>Complete active space SCF (CASSCF).
</li>
</ul>
<p>
The following methods are available to compute energies only. First
and second derivatives are computed by finite difference of the
energies.
</p>
<ul>
<li>CCSD, CCSD(T), CCSD+T(CCSD), with RHF reference.
</li>
<li>Selected-CI with second-order perturbation correction.
</li>
<li>MP2 fully-direct with RHF reference.
</li>
<li>Resolution of the identity integral approximation MP2
(RI-MP2), with RHF and UHF reference.
</li>
<li>CIS, TDHF, TDDFT, and Tamm-Dancoff TDDFT for excited states
with RHF, UHF, RDFT, or UDFT reference.
</li>
<li>CCSD(T) and CCSD[T] for closed- and open-shell systems (TCE
module)
</li>
<li>UCCD, ULCCD, UCCSD, ULCCSD, UQCISD, UCCSDT, and UCCSDTQ
with RHF, UHF, or ROHF reference.
</li>
<li>UCISD, UCISDT, and UCISDTQ with RHF, UHF, or ROHF
reference.
</li>
<li>Non-canonical UMP2, UMP3, and UMP4 with RHF or UHF
reference.
</li>
<li>EOM-CCSD, EOM-CCSDT, EOM-CCSDTQ for excitation energies,
transition
moments, and excited-state dipole moments of closed- and open-shell
systems
</li>
<li>CCSD, CCSDT, CCSDTQ for dipole moments of closed- and
open-shell
systems
</li>
</ul>
<p>
For all methods, the following operations may be performed:
</p>
<ul>
<li>Single point energy
</li>
<li>Geometry optimization (minimization and transition state)
</li>
<li>Molecular dynamics on the fully <em>ab initio</em>
potential energy surface
</li>
<li>Numerical first and second derivatives automatically
computed if analytic derivatives are not available
</li>
<li>Normal mode vibrational analysis in cartesian coordinates
</li>
<li>ONIOM hybrid method of Morokuma and co-workers
</li>
<li>Generation of the electron density file for graphical
display
</li>
<li>Evaluation of static, one-electron properties.
</li>
<li>Electrostatic potential fit of atomic partial charges
(CHELPG method with optional RESP restraints or charge constraints)
</li>
</ul>
<p>
For closed and open shell SCF and DFT:
</p>
<ul>
<li>COSMO energies - the continuum solvation `COnductor-like
Screening MOdel' of A. Klamt and G. Sch&uuml;&uuml;rmann to describe
dielectric screening effects in solvents.
</li>
</ul>
<p>
In addition, automatic interfaces are provided to
</p>
<ul>
<li>The natural bond orbital (NBO) package
</li>
<li>Python
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00620000000000000000">2. Relativistic
effects</a>
</small></h1>
<p>
The following methods for including relativity in quantum chemistry
calculations are available:
</p>
<ul>
<li>The spin-free one-electron Douglas-Kroll approximation is
available for all quantum mechanical methods and their gradients.
</li>
<li>Dyall's spin-free Modified Dirac Hamiltonian approximation
is available for the Hartree-Fock method and its gradients.
</li>
<li>One-electron spin-orbit effects can be included via
spin-orbit potentials. This option is available for DFT and its
gradients, but has to be run without symmetry.
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00630000000000000000">3.
Pseudopotential plane-wave electronic structure</a>
</small></h1>
<p>
Two modules are available to compute the energy, optimize the
geometry, numerical second derivatives, and perform ab initio molecular
dynamics using pseudopotential plane-wave DFT.
</p>
<p></p>
<ul>
<li>PSPW - (Pseudopotential plane-wave) A gamma point code for
calculating
molecules, liquids, crystals, and surfaces.
</li>
<li>Band - A prototype band structure code for calculating
crystals and surfaces with small band gaps (e.g. semi-conductors and
metals)
</li>
</ul>
<p>
With
</p>
<p></p>
<ul>
<li>Conjugate gradient and limited memory BFGS minimization
</li>
<li>Car-Parrinello (extended Lagrangian dynamics)
</li>
<li>Constant energy and constant temperature Car-Parrinello
simulations
</li>
<li>Fixed atoms in cartesian and SHAKE constraints in
Car-Parrinello
</li>
<li>Pseudopotential libraries
</li>
<li>Hamann and Troullier-Martins norm-conserving
pseudopotentials with optional semicore corrections
</li>
<li>Automated wavefunction initial guess, now with LCAO
</li>
<li>Vosko and PBE96 exchange-correlation potentials
(spin-restricted and unrestricted)
</li>
<li>Orthorhombic simulation cells with periodic and
free space boundary conditions.
</li>
<li>Modules to convert between small and large plane-wave
expansions
</li>
<li>Interface to DRIVER, STEPPER, and VIB modules
</li>
<li>Polarization through the use of point charges
</li>
<li>Mulliken, point charge, DPLOT (wavefunction, density and
electrostatic
potential plotting) analysis
</li>
</ul>
<p>
</p>
<h1><small><a name="SECTION00640000000000000000">4. Molecular
dynamics</a>
</small></h1>
<p>
The following functionality is available for classical molecular
simulations:
</p>
<ul>
<li>Single configuration energy evaluation
</li>
<li>Energy minimization
</li>
<li>Molecular dynamics simulation
</li>
<li>Free energy simulation (multistep thermodynamic
perturbation (MSTP) or multiconfiguration thermodynamic integration
(MCTI) methods with options of single and/or dual topologies, double
wide sampling, and separation-shifted scaling)
</li>
</ul>
<p>
The classical force field includes:
</p>
<ul>
<li>Effective pair potentials (functional form used in AMBER,
GROMOS, CHARMM, etc.) </li>
<li>First order polarization
</li>
<li>Self consistent polarization
</li>
<li>Smooth particle mesh Ewald (SPME) </li>
<li>Twin range energy and force evaluation </li>
<li>Periodic boundary conditions
</li>
<li>SHAKE constraints </li>
<li>Consistent temperature and/or pressure ensembles
</li>
</ul>
<p>
NWChem also has the capability to combine classical and quantum
descriptions in order to perform:
</p>
<ul>
<li>Mixed quantum-mechanics and molecular-mechanics (QM/MM)
minimizations and molecular dynamics simulation , and
</li>
<li>Quantum molecular dynamics simulation by using any of the
quantum mechanical methods capable of returning gradients.
</li>
</ul>
<p>
By using the DIRDYVTST module of NWChem, the user can write an input
file to the POLYRATE program, which can be used to calculate rate
constants including quantum mechanical vibrational energies and
tunneling
contributions.
</p>
<p></p>
<h1><small><a name="SECTION00650000000000000000">5. Python</a>
</small></h1>
<p>
The Python programming language has been embedded within NWChem and
many of the high level capabilities of NWChem can be easily combined
and controlled by the user to perform complex operations.
</p>
<p></p>
<h1><small><a name="SECTION00660000000000000000">6. Parallel
tools and libraries (ParSoft)</a>
</small></h1>
<p>
</p>
<ul>
<li>Global arrays (GA)
</li>
<li>Aggregate Remote Memory Copy Interface (ARMCI)
</li>
<li>Linear Algebra (PeIGS) and FFT
</li>
<li>ParIO
</li>
<li>Memory allocation (MA)
</li>
</ul>
<p></p>
<hr>
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</font>
<hr>
Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
Updated: March 3, 2005
</td>
</tr>
</tbody>
</table>
</body>
</html>

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@ -0,0 +1,62 @@
<html>
<head>
<title>Archive of NWChem User's list</title>
</head>
<body bgcolor="#FFFFFF">
<center><h1>Archive of NWChem User's list</h1></center>
<p>Here are the archived messages from the
<a href="mailto:nwchem-users@emsl.pnl.gov">NWChem User's mailing
list</a>.<p>
<ul>
<li> <a href="1998"> 1998</a></li>
<li> <a href="1999"> 1999</a></li>
<li> <a href="2000"> 2000</a></li>
<li> <a href="2001"> 2001</a></li>
<li> <a href="2002"> 2002</a></li>
<li> <a href="2003"> 2003</a></li>
<li> <a href="2004"> 2004</a></li>
<li> <a href="2005"> 2005</a></li>
<li> <a href="2006"> 2006</a></li>
</ul>
<p>
<hr>
This search will allow you to search the contents of
all the archival documents at this site.
<br>
<p>
<form method="post" action="/cgi-bin/htsearch">
<font size=-1>
Match: <select name=method>
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<p>
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Last modified: March 17, 2004</i>
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@ -0,0 +1,40 @@
<html>
<head>
<title>ht://Dig EMSL NWChem Support Public Search</title>
</head>
<BODY bgcolor="#eef7ff">
<center>
<h1>
EMSL NWChem Support Public Site Search</H1>
</center>
<hr noshade size=4>
This search will allow you to search the contents of
all the EMSL NWChem Support Public documents at this site.
<br>
<p>
<form method="post" action="/cgi-bin/htsearch">
<font size=-1>
Match: <select name=method>
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ht://Dig</b>
</body>
</html>

37
web/support/patches/4.6/geom_hnd.patch Normal file
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@ -0,0 +1,37 @@
Index: nwchem-4.6/src/geom/geom_hnd.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/geom/geom_hnd.F,v
retrieving revision 1.44
retrieving revision 1.44.2.1
diff -u -r1.44 -r1.44.2.1
--- nwchem-4.6/src/geom/geom_hnd.F 28 Oct 2003 19:54:48 -0000 1.44
+++ nwchem-4.6/src/geom/geom_hnd.F 24 Sep 2004 17:47:08 -0000 1.44.2.1
@@ -1,5 +1,5 @@
*
-* $Id: geom_hnd.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
+* $Id: geom_hnd.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
*
subroutine geom_bandbi(geom)
implicit none
@@ -3884,6 +3884,7 @@
DIMENSION NZMT(5,MAXGEO)
DIMENSION ZVAL(3,MAXGEO)
DIMENSION ERRMSG(3)
+ double precision numd
DATA ERRMSG /'PROGRAM ','STOP IN ','- ZXYZ -'/
DATA ZERO,ONE /0.0D+00,1.0D+00/
DATA TWO,THREE /2.0D+00,3.0D+00/
@@ -4057,8 +4058,11 @@
BET=ZVAL(3,IAT)*PIFAC
ALP=PHI
GAM =ACOS((RCB**2+RCA**2-RAB**2)/(TWO*RCB*RCA))
- THETA=ACOS(( COS(BET)- COS(ALP)* COS(GAM))/
- 1 ( SIN(ALP)* SIN(GAM)) )
+ numd=(COS(BET)- COS(ALP)* COS(GAM))/
+ / (SIN(ALP)* SIN(GAM))
+ if(numd.gt.1d0) numd=1d0
+ if(numd.lt.1d0) numd=-1d0
+ THETA=ACOS(numd)
IF(NZMT(5,IAT).EQ.-1) THEN
THETA=-THETA
ENDIF

69
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@ -0,0 +1,69 @@
Index: nwchem-4.6/src/nwdft/grid/grid_signf.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/grid/grid_signf.F,v
retrieving revision 1.7
retrieving revision 1.7.2.1
diff -u -r1.7 -r1.7.2.1
--- nwchem-4.6/src/nwdft/grid/grid_signf.F 23 Jan 2004 02:32:38 -0000 1.7
+++ nwchem-4.6/src/nwdft/grid/grid_signf.F 7 Sep 2004 18:58:06 -0000 1.7.2.1
@@ -3,7 +3,7 @@
& zprim, iandex,iatype_pt_chg,
& nq,xyzw)
c
-C$Id: grid_signf.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
+C$Id: grid_signf.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
c
implicit none
#include "errquit.fh"
@@ -24,7 +24,7 @@
c
c Distance Squared between Sampling Points and Centers
c
- double precision zprim(*),acc_sigf
+ double precision zprim(*),acc_sigf,acc_sigf2
integer icset, ictr,
& ifirst, ilast, nprim, iprimo
double precision zmin,r2,x,y,z,r_arg
@@ -34,7 +34,7 @@
c
logical qpts_in
c
- double precision alpha,logeps,bfspread
+ double precision alpha,logeps,bfspread,bfspread2
double precision gaussian_range
gaussian_range(n,logeps,alpha) =
$ (n*log(-logeps) - n*log(alpha) - 4.0d0*logeps) /
@@ -44,6 +44,7 @@
c
c
acc_sigf=log(1d-10)
+ acc_sigf2=log(1d-13)
mcenters_scr = 0
c
do ictr=1,mcenters
@@ -99,6 +100,8 @@
c
bfspread=gaussian_range(l,acc_sigf,zmin)
if (r_arg.lt.bfspread) then
+#ifdef GRID_ASCREEN
+ bfspread2=gaussian_range(l,acc_sigf2,zmin)
c
c check if all grid pts are really in the bf spread
c
@@ -107,12 +110,15 @@
y = xyzw(2,iprimo) - xyz(2,ictr)
z = xyzw(3,iprimo) - xyz(3,ictr)
r2 = sqrt(x*x + y*y + z*z)
- if (r2.lt.gaussian_range(l,acc_sigf,zmin)) then
+ if (r2.lt.bfspread2) then
+#endif
mcenters_scr=mcenters_scr+1
iandex(mcenters_scr)=ictr
goto 2001
+#ifdef GRID_ASCREEN
endif
enddo
+#endif
endif
enddo

32
web/support/patches/4.6/xc_pw91lda.patch Normal file
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@ -0,0 +1,32 @@
Index: nwchem-4.6/src/nwdft/xc/xc_pw91lda.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/nwdft/xc/xc_pw91lda.F,v
retrieving revision 1.13
diff -u -r1.13 xc_pw91lda.F
--- nwchem-4.6/src/nwdft/xc/xc_pw91lda.F 17 Feb 2003 22:58:32 -0000 1.13
+++ nwchem-4.6/src/nwdft/xc/xc_pw91lda.F 23 Nov 2004 20:54:37 -0000
@@ -4,7 +4,7 @@
c form for the parameterized functionals of rs. The VWN V code is
c reused.
*
-* $Id: xc_pw91lda.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
+* $Id: xc_pw91lda.patch,v 1.1 2006-01-12 18:51:44 edo Exp $
*
#ifndef SECOND_DERIV
Subroutine xc_pw91lda(tol_rho, fac, lfac, nlfac, rho, Amat, nq,
@@ -161,8 +161,14 @@
d1zeta(1) = (1.d0-zeta)/rhoval
d1zeta(2) =-(1.d0+zeta)/rhoval
#ifdef SECOND_DERIV
- d2fz = ((1.d0+zeta)**(-twothirds) +
+ if((zeta-1d0).lt.tol_rho) then
+ d2fz = ((1.d0+zeta)**(-twothirds))*p3
+ elseif((zeta+1d0).lt.tol_rho) then
+ d2fz = ((1.d0-zeta)**(-twothirds))*p3
+ else
+ d2fz = ((1.d0+zeta)**(-twothirds) +
& (1.d0-zeta)**(-twothirds))*p3
+ endif
rrho2 = 2.d0/(rhoval*rhoval)
c 1 = aa, 2 = ab, 3 = bb
d2zeta(1) =-rrho2*(1.d0-zeta)

68
web/support/patches/4.7/cosmo.patch Normal file
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@ -0,0 +1,68 @@
--- cosmo.F Thu Sep 8 13:53:01 2005
+++ cosmo.F.latest Thu Jun 30 17:15:24 2005
@@ -1,6 +1,6 @@
subroutine cosmo_input(rtdb)
*
-* $Id: cosmo.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+* $Id: cosmo.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
*
implicit none
#include "errquit.fh"
@@ -1721,20 +1721,48 @@
& dbl_mb(k_efcc+(ief-1)*3+1),dbl_mb(k_efcc+(ief-1)*3+2)
enddo
endif
+cc
+cc ----- get density matrix -----
+cc
+c scfruntyp='RHF'
+c nocc=nclosed(1)+nopen(1)
+c if (itype_wfn.eq.2) then
+c scfruntyp='UHF'
+c nocc=max(nocc,nclosed(2)+nopen(2))
+c endif
+c if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ))
+c & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR)
+c do i=1,nocc*2
+c dbl_mb(k_occ+i-1)=1.0d0
+c enddo
+
+c
+c changes to make cosmo work for open shell DFT (MV)
+c
+ if(.not.ma_push_get(mt_dbl,nbf*2,'cosmo occ',l_occ,k_occ))
+ & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR)
+ call dfill(2*nbf, 0.0d0, dbl_mb(k_occ), 1)
c
-c ----- get density matrix -----
+c Only need to set occupation numbers for UHF
+c occupation numbers for RHF are done inside hnd_prop_dens_make
c
- scfruntyp='RHF'
- nocc=nclosed(1)+nopen(1)
if (itype_wfn.eq.2) then
scfruntyp='UHF'
- nocc=max(nocc,nclosed(2)+nopen(2))
+ do i = 1, nopen(1)
+ dbl_mb(i-1+k_occ) = 1.0d0
+ enddo
+ do i = nbf+1, nbf+nopen(2)
+ dbl_mb(i-1+k_occ) = 1.0d0
+ enddo
+ else if (itype_wfn.eq.1) then
+ scfruntyp='RHF'
+ else
+ call errquit("unknown function type",0,0)
endif
- if(.not.ma_push_get(mt_dbl,nocc*2,'cosmo occ',l_occ,k_occ))
- & call errquit('cosmo_charges malloc k_occ failed',911,MA_ERR)
- do i=1,nocc*2
- dbl_mb(k_occ+i-1)=1.0d0
- enddo
+c
+c end of changes (MV)
+c
+
call hnd_prop_dens_make(rtdb,geom,basis,nbf,nmo,nclosed,nopen,
& nvirt,scfruntyp,vectors,dbl_mb(k_occ),
& g_dens,ndens)

57
web/support/patches/4.7/geom_zmat.patch Normal file
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@ -0,0 +1,57 @@
Index: geom_input.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/geom/geom_input.F,v
retrieving revision 1.174.2.5
retrieving revision 1.174.2.6
diff -u -r1.174.2.5 -r1.174.2.6
--- geom_input.F 8 Apr 2005 18:56:28 -0000 1.174.2.5
+++ geom_input.F 27 Sep 2005 18:44:41 -0000 1.174.2.6
@@ -1,5 +1,5 @@
subroutine geom_input(rtdb)
-C $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+C $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
implicit none
#include "errquit.fh"
#include "stdio.fh"
@@ -1838,7 +1838,7 @@
#include "nwc_const.fh"
PARAMETER (MXATOM=nw_max_atom)
PARAMETER (MXCOOR=nw_max_coor)
- PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256)
+ PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=nw_max_zmat)
PARAMETER (MAXPRM=100)
PARAMETER (MXIZMT=nw_max_izmat)
PARAMETER (MAXLST=10+1)
Index: geom_hnd.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/geom/geom_hnd.F,v
retrieving revision 1.46
retrieving revision 1.46.2.1
diff -u -r1.46 -r1.46.2.1
--- geom_hnd.F 24 Sep 2004 17:46:15 -0000 1.46
+++ geom_hnd.F 27 Sep 2005 18:44:41 -0000 1.46.2.1
@@ -1,5 +1,5 @@
*
-* $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+* $Id: geom_zmat.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
*
subroutine geom_bandbi(geom)
implicit none
@@ -3329,7 +3329,7 @@
#include "stdio.fh"
#include "nwc_const.fh"
PARAMETER (MXATOM=nw_max_atom)
- PARAMETER (MAXGEO=MXATOM+1,MAXZMT=40,MAXVAR=256)
+ PARAMETER (MAXGEO=MXATOM+1,MAXZMT=40,MAXVAR=nw_max_zmat)
LOGICAL DBUG
LOGICAL LST
LOGICAL READY
@@ -3874,7 +3874,7 @@
#include "stdio.fh"
#include "nwc_const.fh"
PARAMETER (MXATOM=nw_max_atom)
- PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=256)
+ PARAMETER (MAXGEO=MXATOM+1,MAXWRD=40,MAXVAR=nw_max_zmat)
LOGICAL DBUG
LOGICAL CART
CHARACTER*8 ATNAME

24
web/support/patches/4.7/int_giao_1ega.patch Normal file
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@ -0,0 +1,24 @@
Index: int_giao_1ega.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/property/int_giao_1ega.F,v
retrieving revision 1.3
retrieving revision 1.4
diff -u -r1.3 -r1.4
--- int_giao_1ega.F 6 Dec 2004 20:15:36 -0000 1.3
+++ int_giao_1ega.F 7 Dec 2005 17:15:29 -0000 1.4
@@ -1,6 +1,6 @@
subroutine int_giao_1ega(ibas,jbas,g,integ_type,xyzpt,nat,
& oskel)
-C$Id: int_giao_1ega.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+C$Id: int_giao_1ega.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
implicit none
#include "errquit.fh"
#include "mafdecls.fh"
@@ -131,6 +131,7 @@
else
call int_init_1eelec(max1e,mem1,ibas,2,nat)
endif
+ mem1 = max(mem1,max1e)
c
if(.not.MA_push_get(MT_DBL,max1e,'int_giao_1ega:buf',l_buf,k_buf))
$ call errquit('int_giao_1ega: ma failed', max1e, MA_ERR)

24
web/support/patches/4.7/int_giaotv10.patch Normal file
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@ -0,0 +1,24 @@
Index: int_giaotv10.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/NWints/api/int_giaotv10.F,v
retrieving revision 1.1
retrieving revision 1.1.2.1
diff -u -r1.1 -r1.1.2.1
--- int_giaotv10.F 21 Jul 2004 16:13:46 -0000 1.1
+++ int_giaotv10.F 19 Jul 2005 17:46:52 -0000 1.1.2.1
@@ -1,4 +1,4 @@
-c $Id: int_giaotv10.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+c $Id: int_giaotv10.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
*
c:tex-% this is part of the API Standard Integral routines.
c:tex-\subsection{int\_giaotv10}
@@ -142,8 +142,8 @@
if (itype.eq.-1) igen = 1
if (jtype.eq.-1) jgen = 1
call spcart_2cBtran(tv10,scr,lscr,
- & i_nbf_x,int_nbf_s(itype),itype,igen,trani,
& j_nbf_x,int_nbf_s(jtype),jtype,jgen,tranj,
+ & i_nbf_x,int_nbf_s(itype),itype,igen,trani,
& 3,.false.)
c
c We now have the integrals in array (nsph_ints,3)

31
web/support/patches/4.7/intd_2e4c.patch Normal file
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@ -0,0 +1,31 @@
Index: intd_2e4c.F
===================================================================
RCS file: /msrc/proj/mss/nwchem/src/NWints/api/intd_2e4c.F,v
retrieving revision 1.20
retrieving revision 1.20.2.1
diff -u -r1.20 -r1.20.2.1
--- intd_2e4c.F 3 Dec 2004 22:34:31 -0000 1.20
+++ intd_2e4c.F 1 Jul 2005 00:02:11 -0000 1.20.2.1
@@ -1,6 +1,6 @@
subroutine intd_2e4c(brain, ish, jsh, ketin, ksh, lsh,
& lscr, scr, leri, eri, idatom)
-c $Id: intd_2e4c.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
+c $Id: intd_2e4c.patch,v 1.1 2006-01-12 18:52:11 edo Exp $
implicit none
c
c basic api routine to generate 4 center two electron integral derivatives
@@ -519,12 +519,14 @@
integer z
integer offset_x, offset_s
*
+#if defined(VECTOR_MODE)
if (nint_x*nblocks.gt.lscr) then
write(luout,*)' calling routine: ',ctine
call errquit
& ('int_c2s_mv: lscr to small by ',((nint_x*nblocks)-lscr),
& INT_ERR)
endif
+#endif
if (nint_s.gt.nint_x) then
call errquit
& ('int_c2s_mv: nint_s >.nint_x diff=',(nint_s-nint_x),