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cstein/demo.py

Created July 5, 2012 03:16
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Running a GAMESS calculation using an Open Babel molecule
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demo.py
from qm import Gamess
from util import loadOBMoleculeFromFile
mol = loadOBMoleculeFromFile('myfile.xyz')
method = Gamess(mol)
E = method.getEnergy()
print E
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