InputOpt

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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