Did I find the right examples for you? yes no      Crawl my project      Python Jobs

PyQuante.Molecule.Molecule

All Samples(4)  |  Call(2)  |  Derive(0)  |  Import(2)


src/c/c/cclib-1.2/src/cclib/bridge/cclib2pyquante.py   cclib(Download)
# the full license online at http://www.gnu.org/copyleft/lgpl.html.
 
from PyQuante.Molecule import Molecule
 
def makepyquante(atomcoords, atomnos, charge=0, mult=1):

    -73.8
    """
    return Molecule("notitle", list(zip(atomnos, atomcoords)), units="Angstrom",
                    charge=charge, multiplicity=mult)
 


src/r/m/RMG-Py-HEAD/external/cclib/bridge/cclib2pyquante.py   RMG-Py(Download)
__revision__ = "$Revision: 737 $"
 
from PyQuante.Molecule import Molecule
 
def makepyquante(atomcoords, atomnos, charge=0, mult=1):

    -73.8
    """
    return Molecule("notitle", zip(atomnos, atomcoords), units="Angstrom",
                    charge=charge, multiplicity=mult)