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corrections and new info
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Robert Harrison
parent
f2255a382b
commit
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3 changed files with 95 additions and 56 deletions
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@ -151,8 +151,11 @@ running NWChem (or setting them using POE command line options).
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down global array accesses).
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\end{itemize}
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The very simplest job to run NWChem in batch using Load Leveller is
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something like this
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For batch execution, we recommend use of the \verb+llnw+ command which
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is installed in \verb+/usr/local/bin+ on the EMSL/PNNL IBM SP.
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Interactive help may be obtained with the command \verb+llnw -help+.
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Otherwise, the very simplest job to run NWChem in batch using Load
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Leveller is something like this
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\begin{verbatim}
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#!/bin/csh -x
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# @ job_type = parallel
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@ -18,14 +18,14 @@ performed in a single task).
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H 0.00000000 1.43042809 -1.10715266
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H 0.00000000 -1.43042809 -1.10715266
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end
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basis print
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basis
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H library 6-31g
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O library 6-31g
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end
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task scf
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\end{verbatim}
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The final energy should be -75.9839975707.
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The final energy should be -75.983998.
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\subsection{Job 2. Restarting and perform a geometry optimization}
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@ -37,9 +37,7 @@ The final energy should be -75.9839975707.
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\end{verbatim}
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There is no need to specify anything that has not changed from the
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previous input deck, though it will do no harm to repeat it. The
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final energy and geometry should be $-75.9853591759$, O
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$(0,0,0.1563305320)$, and H $(0, \pm1.48372809, -0.853122128)$.
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previous input deck, though it will do no harm to repeat it.
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\section{Compute the polarizability of Ne using finite field}
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\label{sec:sample2}
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@ -57,7 +55,7 @@ $(0,0,0.1563305320)$, and H $(0, \pm1.48372809, -0.853122128)$.
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task scf
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\end{verbatim}
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The final energy should be -128.49634973.
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The final energy should be -128.496350.
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\subsection{Job 2. Compute the energy with applied field}
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@ -78,13 +76,13 @@ which is the default for a restart job.
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task scf
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\end{verbatim}
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The final energy should be -128.49644133, which together with the
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The final energy should be -128.496441, which together with the
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previous field-free result yields an estimate for the polarizability
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of 1.83 atomic units. Note that by default NWChem does not include
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the interaction between the two point charges in the total energy
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(section \ref{sec:geom}).
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\section{Compute the SCF energy of H$_2$CO using ECPs for C and O}
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\section{SCF energy of H$_2$CO using ECPs for C and O}
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\label{sec:sample3}
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The following will compute the SCF energy for formaldehyde with ECPs
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@ -95,72 +93,72 @@ title; formaldehyde ECP deck
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start ecpchho
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geometry units au print
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C 0.000000 0.000000 -1.025176
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O 0.000000 0.000000 1.280289
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H 0.000000 1.767475 -2.045628
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H 0.000000 -1.767475 -2.045628
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geometry units au
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C 0.000000 0.000000 -1.025176
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O 0.000000 0.000000 1.280289
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H 0.000000 1.767475 -2.045628
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H 0.000000 -1.767475 -2.045628
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end
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basis
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C SP
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0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01
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0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00
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0.6904575040D+00 0.1229059640D+01 0.8225024920D+00
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C SP
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0.1813976910D+00 0.1000000000D+01 0.1000000000D+01
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C D
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0.8000000000D+00 0.1000000000D+01
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C F
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0.1000000000D+01 0.1000000000D+01
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O SP
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0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01
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0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00
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0.1093836980D+01 0.1156987900D+01 0.7484058930D+00
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O SP
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0.2906290230D+00 0.1000000000D+01 0.1000000000D+01
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O D
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0.8000000000D+00 0.1000000000D+01
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O F
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0.1100000000D+01 0.1000000000D+01
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H S
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0.1873113696D+02 0.3349460434D-01
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0.2825394365D+01 0.2347269535D+00
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0.6401216923D+00 0.8137573262D+00
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H S 1 1.00
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0.1612777588D+00 0.1000000000D+01
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C SP
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0.1675097360D+02 -0.7812840500D-01 0.3088908800D-01
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0.2888377460D+01 -0.3741108860D+00 0.2645728130D+00
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0.6904575040D+00 0.1229059640D+01 0.8225024920D+00
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C SP
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0.1813976910D+00 0.1000000000D+01 0.1000000000D+01
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C D
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0.8000000000D+00 0.1000000000D+01
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C F
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0.1000000000D+01 0.1000000000D+01
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O SP
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0.1842936330D+02 -0.1218775590D+00 0.5975796600D-01
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0.4047420810D+01 -0.1962142380D+00 0.3267825930D+00
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0.1093836980D+01 0.1156987900D+01 0.7484058930D+00
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O SP
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0.2906290230D+00 0.1000000000D+01 0.1000000000D+01
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O D
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0.8000000000D+00 0.1000000000D+01
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O F
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0.1100000000D+01 0.1000000000D+01
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H S
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0.1873113696D+02 0.3349460434D-01
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0.2825394365D+01 0.2347269535D+00
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0.6401216923D+00 0.8137573262D+00
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H S 1 1.00
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0.1612777588D+00 0.1000000000D+01
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end
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ecp
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C nelec 2
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C ul
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C nelec 2
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C ul
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1 80.0000000 -1.60000000
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1 30.0000000 -0.40000000
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2 0.5498205 -0.03990210
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C s
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C s
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0 0.7374760 0.63810832
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0 135.2354832 11.00916230
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2 8.5605569 20.13797020
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C p
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C p
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2 10.6863587 -3.24684280
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2 23.4979897 0.78505765
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O nelec 2
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O ul
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O nelec 2
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O ul
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1 80.0000000 -1.60000000
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1 30.0000000 -0.40000000
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2 1.0953760 -0.06623814
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O s
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O s
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0 0.9212952 0.39552179
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0 28.6481971 2.51654843
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2 9.3033500 17.04478500
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O p
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O p
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2 52.3427019 27.97790770
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2 30.7220233 -16.49630500
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end
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scf
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vectors input hcore
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maxiter 20
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vectors input hcore
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maxiter 20
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end
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task scf
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@ -177,3 +175,41 @@ This should produce the following output:
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Two electron energy = 31.201960019808
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Nuclear repulsion energy = 17.798842925142
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\end{verbatim}
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\section{MP2 optimization and CCSD(T) on nitrogen}
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The following performs an MP2 geometry optimization followed by a
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CCSD(T) energy evaluation at the converged geometry. A Dunning
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correlation-consistent triple-zeta basis is used. The default of
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Cartesian basis functions must be overridden using the keyword
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\verb+spherical+ on the \verb+BASIS+ directive. The 1$s$ core
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orbitals are frozen in both the MP2 and coupled-cluster calculations
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(note that these must separately specified). The final MP2 energy is
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-109.383276, and the CCSD(T) energy is -109.399662.
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\begin{verbatim}
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start n2
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geometry
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symmetry d2h
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n 0 0 0.542
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end
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basis spherical
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n library cc-pvtz
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end
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mp2
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freeze core
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end
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task mp2 optimize
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ccsd
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freeze core
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end
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task ccsd(t)
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\end{verbatim}
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@ -1,11 +1,11 @@
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% $Id: vib.tex,v 1.7 1997-06-27 08:58:41 d3e129 Exp $
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% $Id: vib.tex,v 1.8 1998-03-10 23:25:37 d3g681 Exp $
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The nuclear hessian which is used to compute the vibrational
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frequencies can be computed by finite difference for any ab initio
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wavefunction that has analytic gradients. An analytic nuclear hessian
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is available only for SCF. The appropriate nuclear hessian generation
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algorithm is chosen based on the user input when \verb+TASK <theory>
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frequencies+ is the task directive.
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is available only for small, closed-shell SCF. The appropriate
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nuclear hessian generation algorithm is chosen based on the user input
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when \verb+TASK <theory> frequencies+ is the task directive.
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The vibrational package was integrated from the Utah Messkit and can
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use any nuclear hessian generated from the driver routines. There is
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@ -23,7 +23,7 @@ The default mass of each atom is used unless an alternative mass is
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provided via the geometry input, (c.f., \ref{sec:geom}). The default
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mass is the mass of the most abundant isotope of each
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element.\footnote{c.f., "The Elements" by John Emsley, Oxford
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University Press, (C) 1989, ISBN 0-19-855237-8.} When the abundance
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University Press, (C) 1989, ISBN 0-19-855237-8.} If the abundance
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was roughly equal the mass of the isotope with the longest half life
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was used.
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