A converter from XYZ to GAMESS file
Project description
XYZ to GAMESS file converter
This is a simple package You can use it by calling
from gmsfile import gms
mol=gms("mol.xyz")
mol.runtyp("opt")
mol.basis('6-31G*')
mol.writefile("mol.inp")
This will convert your xyz file to a gamess input file that you can run in GAMESS for optimization of a molecule.
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