mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-26 05:05:23 -04:00
7d290b98cb
All input files now have the "echo" directive. Also where necessary the baselines have been updated upto and including br2_dk.out. There is more to follow...
37 lines
605 B
Text
37 lines
605 B
Text
echo
|
|
start n2
|
|
|
|
permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_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
|
|
nroots 1
|
|
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_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_dplot/dens_eomccsd.cube
|
|
densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
|
|
end
|
|
|
|
task dplot
|