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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.

Project details


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Files for gmsfile, version 0.1.4
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