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go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | go back to [[Main Page]], [[Computational Resources]], [[Computational Codes]], [[TeraChem]] | ||
Input file for optimization in TeraChem. The xyz coordinates should be in the file especified. | |||
<nowiki># basis set</nowiki> | <nowiki># basis set</nowiki> | ||
Revision as of 15:53, 11 October 2012
go back to Main Page, Computational Resources, Computational Codes, TeraChem
Input file for optimization in TeraChem. The xyz coordinates should be in the file especified.
# 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