mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
97f303e6f8
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.
68 lines
749 B
Text
68 lines
749 B
Text
# $Id$
|
|
|
|
echo
|
|
|
|
title "Cr2 dimer - Antiferromagnetic solution"
|
|
|
|
start dft_cr2
|
|
geometry cra
|
|
cr 0 0 0
|
|
symmetry c2v
|
|
end
|
|
geometry crb
|
|
cr 0 0 0
|
|
symmetry c2v
|
|
end
|
|
geometry cr2
|
|
cr 0 0 0
|
|
cr 0 0 1.7
|
|
symmetry c2v
|
|
end
|
|
|
|
basis spherical
|
|
* library "Wachters+f"
|
|
end
|
|
driver
|
|
clear
|
|
end
|
|
dft
|
|
convergence energy 1d-9
|
|
mult 7
|
|
xc pbeop
|
|
end
|
|
set quickguess t
|
|
|
|
set geometry cra
|
|
dft
|
|
mult 7
|
|
vectors input atomic output cra.mos
|
|
end
|
|
task dft
|
|
set geometry crb
|
|
dft
|
|
mult -7
|
|
vectors input atomic output crb.mos
|
|
end
|
|
task dft
|
|
|
|
set geometry cr2
|
|
dft
|
|
odft
|
|
mult 1
|
|
smear
|
|
vectors input fragment cra.mos crb.mos output cr2.mos
|
|
end
|
|
task dft
|
|
|
|
task dft optimize
|
|
|
|
unset dft:converged
|
|
|
|
title "Cr2 dimer - Closed Shell solution"
|
|
|
|
dft
|
|
mult 1
|
|
vectors input atomic output cr2cs.mos
|
|
end
|
|
|
|
task dft optimize
|