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Classes | Variables

cclib::parser::gaussianparser Namespace Reference

Classes

class  Gaussian

Variables

string __revision__ = "$Revision: 915 $"
list atombasis = []
string atomname = "%s%s"
int base = 0
 beta = True
list centers = []
tuple colmNames = inputfile.next()
tuple dashes = inputfile.next()
tuple eigenvalues = inputfile.next()
list front = line[:10]
tuple headers = inputfile.next()
 <0|r|b> * <b|rxdel|0> (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 0.0006 0.0096 -0.0082 -0.4568 2 0.0251 -0.0025 0.0002 -5.3846 3 0.0168 0.4204 -0.3707 -15.6580 4 0.0721 0.9196 -0.9775 -3.3553
tuple info = line.split()
tuple k = float(parts[j+1].replace("D", "E"))
tuple label1 = inputfile.next()
tuple label2 = inputfile.next()
tuple line = inputfile.next()
list mocoeffs = [numpy.zeros((self.nmo, self.nbasis), "d")]
tuple nbasis = int(line.split('=')[1].split()[0])
tuple Ncolms = len(headers.split())
tuple nmo = int(line.split('=')[1].split()[0])
tuple nocoeffs = numpy.zeros((self.nmo, self.nbasis), "d")
list orbital = line[start_of_basis_fn_name:20]
list part = line[21:]
tuple parts = line.strip()
tuple R = self.float(parts[4])
tuple start_of_basis_fn_name = line.find(line.split()[3])
tuple symmetries = inputfile.next()
tuple temp = line.strip()

Detailed Description

cclib (http://cclib.sf.net) is (c) 2006, the cclib development team
and licensed under the LGPL (http://www.gnu.org/copyleft/lgpl.html).

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