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<nowiki># basis set</nowiki> | <nowiki># basis set</nowiki> | ||
<nowiki>basis 6-31g*</nowiki> | <nowiki>basis 6-31g*</nowiki> | ||
<nowiki># coordinates file</nowiki> | <nowiki># coordinates file</nowiki> | ||
Revision as of 15:02, 20 November 2013
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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/input.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