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go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | ||
<nowiki># basis set</nowiki> | |||
<nowiki>basis 6-31g*</nowiki> | |||
<nowiki># coordinates file</nowiki> | |||
<nowiki>coordinates /home/fmguser/maria/TEST_v15/XYZ/M06_A.xyz</nowiki> | |||
<nowiki># molecule charge</nowiki> | |||
<nowiki>charge 0</nowiki> | |||
<nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | |||
<nowiki>method b3lyp</nowiki> | |||
<nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | |||
<nowiki>run minimize</nowiki> | |||
<nowiki># dftgrid Integer value within [0-5] range. Larger values denser grids</nowiki> | |||
<nowiki>dftgrid 3</nowiki> | |||
<nowiki>end</nowiki> | |||
Revision as of 15:52, 11 October 2012
go back to Main Page, Computational Resources, Computational Codes, TeraChem
# basis set
basis 6-31g*
# coordinates file
coordinates /home/fmguser/maria/TEST_v15/XYZ/M06_A.xyz
# molecule charge
charge 0
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP
method b3lyp
# type of the job (energy/gradient/md/minimize/ts): energy
run minimize
# dftgrid Integer value within [0-5] range. Larger values denser grids
dftgrid 3
end