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automatically be expanded to include useful information about the checkin (including the file's revision number). With the switch over to SVN this was lost because SVN only does this expansion if you explicitly ask for it (for every single file). I have added a script to the contrib directory that sets the appropriate property to get SVN to do this expansion. This script will make it easy to do this every time new source files are added. It is called svn_expand_Id, the script contains some comments that explain the issue and how it addresses this. This checkin sets this property for a subset of the relevant files (trying to commit all files at once failed with svn crashing). In future the script will only affect those files for which the property was not set before.
65 lines
1.9 KiB
Text
65 lines
1.9 KiB
Text
# $Id$
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echo
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# Selected CI with perturbation correction (1 frozen core) geometry
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# optimization of the second 1A1 state of H2O in a 6-31g* basis in C2v.
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# (the final geometry is linear, one component of a linear 1PI state)
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# There are two tasks. The first defines the CI+PT wavefunction at the
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# initial geometry. The second performs the optimization.
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# Because only totally symmetric modes have non-zero gradients and the
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# CI+PT also uses symmetry, the speed-up from using symmetry with numerical
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# derivatives is proportional to the square of the number of irreducible
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# representations.
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# There is no print control in the CI so you'll get LOTS of output
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start h2o_selcis
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title "Water CI+PT geometry optimization"
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geometry
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symmetry c2v
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O 0 0 0.738
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H 0 1.430 -0.369
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end
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set "ao basis" 6-31g*
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basis 6-31g* nosegment noprint
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O library 6-31g*
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H library 6-31g*
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end
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scf; thresh 1e-6; end
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# First form initial CI reference space starting from all
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# single excitations from the SCF and then perturbation selecting
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# using a threshold of 0.0001 three times -- after this the
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# reference should be self consistent. Compute the first three
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# roots to have some confidence that we have the real second root.
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set fourindex:occ_frozen 1
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set selci:exci 1
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set selci:mode select
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set "selci:selection thresholds" 0.0001 0.0001 0.0001
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set selci:nroot 3
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#IMPORTANT: regenerate moinst file (don't reuse)
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set selci:moints:force logical .true.
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title "case c2: energy with selected CI module"
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task selci
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# Now optimize using the CI+PT energy of the second root
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# Need to lock the SCF orbitals and CI reference space
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# and force regeneration of the MO integrals at each step
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set selci:nroot 2
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set selci:update .false.
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set "selci:moints:force" true
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scf; print low; lock; end
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title "case c3: optimization with selected CI+PT energy"
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task selci optimize # This will be with numerical derivatives
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