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input of QA for ccsd density plotting

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This commit is contained in:
Peng-dong Fan 2009-06-18 22:02:24 +00:00
parent 522a3e067b
commit d081b5cda4
1 changed files with 35 additions and 0 deletions
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QA/tests/tce_ccsd_dplot/dplot_ccsd.nw Normal file
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start n2
permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/perm
scratch_dir /scratch
geometry
n 0 0 0.53879155
n 0 0 -0.53879155
symmetry c1
end
basis
n library cc-pvdz
end
tce
ccsd
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/n2.densmat
end
task tce energy
dplot
TITLE DENSITY
LimitXYZ
-3.0 3.0 10
-3.0 3.0 10
-3.0 3.0 10
spin total
gaussian
output /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/dens_ccsd.cube
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/n2.densmat
end
task dplot