2010-10-26 21:27:33 +00:00
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echo
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2009-06-16 00:23:03 +00:00
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start n2
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permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm
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scratch_dir /scratch
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geometry
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n 0 0 0.53879155
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n 0 0 -0.53879155
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symmetry c1
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end
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basis
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n library cc-pvdz
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end
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tce
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ccsd
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densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
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end
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task tce energy
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dplot
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TITLE DENSITY
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LimitXYZ
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-3.0 3.0 10
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-3.0 3.0 10
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-3.0 3.0 10
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spin total
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gaussian
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output /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/dens_ccsd.cube
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densmat /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/n2.densmat
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end
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task dplot
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