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<li id="n-Benchmarks"><a href="Benchmarks">Benchmarks</a></li>
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<li id="n-Download.C2.A0"><a href="Download">Download </a></li>
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<li id="n-Documentation"><a href="./NWChem_Documentation">Documentation</a></li>
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<li id="n-Projects"><a href="Ongoing_Projects">Projects</a></li>
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<h1 id="firstHeading" class="firstHeading gumax-firstHeading" >NWChem Documentation</h1>
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<h3 id="siteSub">From NWChem</h3>
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<div id="jump-to-nav">Jump to: <a href="./NWChem_Documentation#column-one">navigation</a>, <a href="./NWChem_Documentation#searchInput">search</a></div> <!-- start content -->
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<h1> <span class="mw-headline" id="NWChem_6.6_User_Documentation">NWChem User Documentation</span></h1>
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||||
</p><p><a href="./Overview" title="Overview"><b>Overview</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Capabilities" title="Capabilities">Comprehensive Suite of Scalable Capabilities</a>
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||||
</li></ul>
|
||||
<ul><li><a href="Compiling_NWChem" title="Compiling NWChem">Compiling NWChem</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Getting_Started" title="Getting Started">Getting Started</a>
|
||||
</li></ul>
|
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<ul><li><a href="./Top-level" title="Top-level">Top-level Directives</a>
|
||||
</li></ul>
|
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<ul><li><a href="./Nwarch" title="Nwarch">NWChem Architecture</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Running" title="Running">Running NWChem</a>
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||||
</li></ul>
|
||||
<p><a href="./System_Description" title="System Description"><b>System Description</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Charge" title="Charge">Charge</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Geometry" title="Geometry">Geometry</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Basis" title="Basis">Basis Sets</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./ECP" title="ECP">Effective Core Potentials</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Relativistic_All-electron_Approximations" title="Relativistic All-electron Approximations">Relativistic All-electron Approximations</a>
|
||||
</li></ul>
|
||||
<p><a href="./Quantum_Mechanical_Methods" title="Quantum Mechanical Methods"><b>Quantum Mechanical Methods</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Hartree-Fock_Theory_for_Molecules" title="Hartree-Fock Theory for Molecules">Hartree-Fock (HF) Theory</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Density_Functional_Theory_for_Molecules" title="Density Functional Theory for Molecules">Density Functional Theory (DFT)</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Excited-State_Calculations" title="Excited-State Calculations">Excited-State Calculations (CIS, TDHF, TDDFT)</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./RT-TDDFT" title="RT-TDDFT">Real-time TDDFT</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Plane-Wave_Density_Functional_Theory" title="Plane-Wave Density Functional Theory">Plane-Wave Density Functional Theory (plane-wave DFT)</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./TCE" title="TCE">Tensor Contraction Engine: CI, MBPT, and CC</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./MP2" title="MP2">MP2</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./CCSD" title="CCSD">Coupled Cluster Calculations</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Multiconfiguration_SCF" title="Multiconfiguration SCF">Multiconfiguration SCF</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./SELCI" title="SELCI">Selected CI</a>
|
||||
</li></ul>
|
||||
<p><a href="./Quantum_Molecular_Dynamics" title="Quantum Molecular Dynamics"><b>Quantum Molecular Dynamics</b></a>
|
||||
</p>
|
||||
<ul><li><a href="Plane-Wave_Density_Functional_Theory" title="Plane-Wave Density Functional Theory" class="mw-redirect">Plane-Wave Basis</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Gaussian_Basis_AIMD" title="Gaussian Basis AIMD">Gaussian Basis</a>
|
||||
</li></ul>
|
||||
<p><a href="./Classical_Methods" title="Classical Methods"><b>Molecular Mechanics</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Prepare" title="Prepare">Prepare</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./MD" title="MD">Molecular Dynamics</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Analysis" title="Analysis">Analysis</a>
|
||||
</li></ul>
|
||||
<p><a href="./Hybrid_Approaches" title="Hybrid Approaches"><b>Hybrid Approaches</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./COSMO_Solvation_Model" title="COSMO Solvation Model">COSMO Solvation Model</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./SMD_Model" title="SMD Model">SMD Model</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./VEM_Model" title="VEM Model">VEM Model</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./ONIOM" title="ONIOM">Hybrid Calculations with ONIOM</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./QMMM" title="QMMM">Combined quantum and molecular mechanics (QM/MM)</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Bq" title="Bq">External charges (Bq)</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./1D-RISM" title="1D-RISM">1D-RISM </a>
|
||||
</li></ul>
|
||||
<p><a href="./Potential_Energy_Surface_Analysis" title="Potential Energy Surface Analysis"><b>Potential Energy Surface Analysis</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Constraints" title="Constraints">Constraints for Optimization</a>
|
||||
</li><li><a href="./Geometry_Optimization" title="Geometry Optimization">Geometry Optimization (Minimization & Transition State Search)</a>
|
||||
</li><li><a href="./Hessians_&_Vibrational_Frequencies" title="Hessians & Vibrational Frequencies">Hessians & Vibrational Frequencies</a>
|
||||
</li><li><a href="./Nudged_Elastic_Band_(NEB)_and_Zero_Temperature_String_Methods" title="Nudged Elastic Band (NEB) and Zero Temperature String Methods">Nudged Elastic Band (NEB) and Zero Temperature String Methods</a>
|
||||
</li></ul>
|
||||
<p><a href="./Electronic_Structure_Analysis" title="Electronic Structure Analysis"><b>Electronic Structure Analysis</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Properties" title="Properties">Molecular Properties</a>
|
||||
</li><li><a href="./ESP" title="ESP">Electrostatic Potential Charges</a>
|
||||
</li><li><a href="./DPLOT" title="DPLOT">DPLOT</a>
|
||||
</li></ul>
|
||||
<p><a href="./Other_Capabilities" title="Other Capabilities"><b>Other Capabilities</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Electron_Transfer" title="Electron Transfer">Electron Transfer Calculations</a>
|
||||
</li><li><a href="./VSCF" title="VSCF">VSCF</a>
|
||||
</li><li><a href="./DNTMC" title="DNTMC">Dynamical Nucleation Theory Monte Carlo</a>
|
||||
</li><li><a href="./CCCA" title="CCCA">Correlation consistent Composite Approach (ccCA)</a>
|
||||
</li><li><a href="./Python" title="Python">Controlling NWChem with Python</a>
|
||||
</li><li><a href="./Interface" title="Interface">Interfaces to Other Programs</a>
|
||||
</li></ul>
|
||||
<p><a href="./Examples" title="Examples"><b>Examples</b></a>
|
||||
</p>
|
||||
<ul><li><a href="./Sample" title="Sample">Sample input files</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./Geometry_examples" title="Geometry examples">Examples of geometries using symmetry</a>
|
||||
</li></ul>
|
||||
<p><a href="Supplementary_information" title="Supplementary information"><b>Supplementary Information</b></a>
|
||||
</p>
|
||||
<ul><li><a href="http://www.emsl.pnl.gov/docs/global/" class="external text" rel="nofollow">Global Arrays</a>
|
||||
</li></ul>
|
||||
<ul><li><a href="./ARMCI" title="ARMCI">Choosing the right ARMCI library</a>
|
||||
</li></ul>
|
||||
|
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<li>/</li>
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<li id="t-print"><a href="http://www.nwchem-sw.org/index.php?title=NWChem_Documentation&printable=yes" title="Printable version of this page [p]" accesskey="p">Printable version</a></li> <li>/</li>
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<li>/</li> <li id="about"><a href="./NWChem:About" title="NWChem:About">About NWChem</a></li>
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<li>/</li> <li id="disclaimer"><a href="./NWChem:General_disclaimer" title="NWChem:General disclaimer">Disclaimers</a></li>
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