diff --git a/doc/user/execution.tex b/doc/user/execution.tex index 0cec93b619..83bfec8b22 100644 --- a/doc/user/execution.tex +++ b/doc/user/execution.tex @@ -151,8 +151,11 @@ running NWChem (or setting them using POE command line options). down global array accesses). \end{itemize} -The very simplest job to run NWChem in batch using Load Leveller is -something like this +For batch execution, we recommend use of the \verb+llnw+ command which +is installed in \verb+/usr/local/bin+ on the EMSL/PNNL IBM SP. +Interactive help may be obtained with the command \verb+llnw -help+. +Otherwise, the very simplest job to run NWChem in batch using Load +Leveller is something like this \begin{verbatim} #!/bin/csh -x # @ job_type = parallel diff --git a/doc/user/sample.tex b/doc/user/sample.tex index 4a3e9bf166..8df781af5b 100644 --- a/doc/user/sample.tex +++ b/doc/user/sample.tex @@ -18,14 +18,14 @@ performed in a single task). H 0.00000000 1.43042809 -1.10715266 H 0.00000000 -1.43042809 -1.10715266 end - basis print + basis H library 6-31g O library 6-31g end task scf \end{verbatim} -The final energy should be -75.9839975707. +The final energy should be -75.983998. \subsection{Job 2. Restarting and perform a geometry optimization} @@ -37,9 +37,7 @@ The final energy should be -75.9839975707. \end{verbatim} There is no need to specify anything that has not changed from the -previous input deck, though it will do no harm to repeat it. The -final energy and geometry should be $-75.9853591759$, O -$(0,0,0.1563305320)$, and H $(0, \pm1.48372809, -0.853122128)$. +previous input deck, though it will do no harm to repeat it. \section{Compute the polarizability of Ne using finite field} \label{sec:sample2} @@ -57,7 +55,7 @@ $(0,0,0.1563305320)$, and H $(0, \pm1.48372809, -0.853122128)$. task scf \end{verbatim} -The final energy should be -128.49634973. +The final energy should be -128.496350. \subsection{Job 2. Compute the energy with applied field} @@ -78,13 +76,13 @@ which is the default for a restart job. task scf \end{verbatim} -The final energy should be -128.49644133, which together with the +The final energy should be -128.496441, which together with the previous field-free result yields an estimate for the polarizability of 1.83 atomic units. Note that by default NWChem does not include the interaction between the two point charges in the total energy (section \ref{sec:geom}). -\section{Compute the SCF energy of H$_2$CO using ECPs for C and O} +\section{SCF energy of H$_2$CO using ECPs for C and O} \label{sec:sample3} The following will compute the SCF energy for formaldehyde with ECPs @@ -95,72 +93,72 @@ title; formaldehyde ECP deck start ecpchho -geometry units au print -C 0.000000 0.000000 -1.025176 -O 0.000000 0.000000 1.280289 -H 0.000000 1.767475 -2.045628 -H 0.000000 -1.767475 -2.045628 +geometry units au + C 0.000000 0.000000 -1.025176 + O 0.000000 0.000000 1.280289 + H 0.000000 1.767475 -2.045628 + H 0.000000 -1.767475 -2.045628 end basis -C SP - 0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01 - 0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00 - 0.6904575040D+00 0.1229059640D+01 0.8225024920D+00 -C SP - 0.1813976910D+00 0.1000000000D+01 0.1000000000D+01 -C D - 0.8000000000D+00 0.1000000000D+01 -C F - 0.1000000000D+01 0.1000000000D+01 -O SP - 0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01 - 0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00 - 0.1093836980D+01 0.1156987900D+01 0.7484058930D+00 -O SP - 0.2906290230D+00 0.1000000000D+01 0.1000000000D+01 -O D - 0.8000000000D+00 0.1000000000D+01 -O F - 0.1100000000D+01 0.1000000000D+01 -H S - 0.1873113696D+02 0.3349460434D-01 - 0.2825394365D+01 0.2347269535D+00 - 0.6401216923D+00 0.8137573262D+00 -H S 1 1.00 - 0.1612777588D+00 0.1000000000D+01 + C SP + 0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01 + 0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00 + 0.6904575040D+00 0.1229059640D+01 0.8225024920D+00 + C SP + 0.1813976910D+00 0.1000000000D+01 0.1000000000D+01 + C D + 0.8000000000D+00 0.1000000000D+01 + C F + 0.1000000000D+01 0.1000000000D+01 + O SP + 0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01 + 0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00 + 0.1093836980D+01 0.1156987900D+01 0.7484058930D+00 + O SP + 0.2906290230D+00 0.1000000000D+01 0.1000000000D+01 + O D + 0.8000000000D+00 0.1000000000D+01 + O F + 0.1100000000D+01 0.1000000000D+01 + H S + 0.1873113696D+02 0.3349460434D-01 + 0.2825394365D+01 0.2347269535D+00 + 0.6401216923D+00 0.8137573262D+00 + H S 1 1.00 + 0.1612777588D+00 0.1000000000D+01 end ecp -C nelec 2 -C ul + C nelec 2 + C ul 1 80.0000000 -1.60000000 1 30.0000000 -0.40000000 2 0.5498205 -0.03990210 -C s + C s 0 0.7374760 0.63810832 0 135.2354832 11.00916230 2 8.5605569 20.13797020 -C p + C p 2 10.6863587 -3.24684280 2 23.4979897 0.78505765 -O nelec 2 -O ul + O nelec 2 + O ul 1 80.0000000 -1.60000000 1 30.0000000 -0.40000000 2 1.0953760 -0.06623814 -O s + O s 0 0.9212952 0.39552179 0 28.6481971 2.51654843 2 9.3033500 17.04478500 -O p + O p 2 52.3427019 27.97790770 2 30.7220233 -16.49630500 end scf -vectors input hcore -maxiter 20 + vectors input hcore + maxiter 20 end task scf @@ -177,3 +175,41 @@ This should produce the following output: Two electron energy = 31.201960019808 Nuclear repulsion energy = 17.798842925142 \end{verbatim} + + +\section{MP2 optimization and CCSD(T) on nitrogen} + +The following performs an MP2 geometry optimization followed by a +CCSD(T) energy evaluation at the converged geometry. A Dunning +correlation-consistent triple-zeta basis is used. The default of +Cartesian basis functions must be overridden using the keyword +\verb+spherical+ on the \verb+BASIS+ directive. The 1$s$ core +orbitals are frozen in both the MP2 and coupled-cluster calculations +(note that these must separately specified). The final MP2 energy is +-109.383276, and the CCSD(T) energy is -109.399662. + +\begin{verbatim} +start n2 + +geometry + symmetry d2h + n 0 0 0.542 +end + +basis spherical + n library cc-pvtz +end + +mp2 + freeze core +end + +task mp2 optimize + +ccsd + freeze core +end + +task ccsd(t) +\end{verbatim} + diff --git a/doc/user/vib.tex b/doc/user/vib.tex index a8a35a81dd..5145185d30 100644 --- a/doc/user/vib.tex +++ b/doc/user/vib.tex @@ -1,11 +1,11 @@ -% $Id: vib.tex,v 1.7 1997-06-27 08:58:41 d3e129 Exp $ +% $Id: vib.tex,v 1.8 1998-03-10 23:25:37 d3g681 Exp $ The nuclear hessian which is used to compute the vibrational frequencies can be computed by finite difference for any ab initio wavefunction that has analytic gradients. An analytic nuclear hessian -is available only for SCF. The appropriate nuclear hessian generation -algorithm is chosen based on the user input when \verb+TASK -frequencies+ is the task directive. +is available only for small, closed-shell SCF. The appropriate +nuclear hessian generation algorithm is chosen based on the user input +when \verb+TASK frequencies+ is the task directive. The vibrational package was integrated from the Utah Messkit and can use any nuclear hessian generated from the driver routines. There is @@ -23,7 +23,7 @@ The default mass of each atom is used unless an alternative mass is provided via the geometry input, (c.f., \ref{sec:geom}). The default mass is the mass of the most abundant isotope of each element.\footnote{c.f., "The Elements" by John Emsley, Oxford - University Press, (C) 1989, ISBN 0-19-855237-8.} When the abundance + University Press, (C) 1989, ISBN 0-19-855237-8.} If the abundance was roughly equal the mass of the isotope with the longest half life was used.