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Public Member Functions | Private Attributes

cclib::parser::data::ccData Class Reference

List of all members.

Public Member Functions

def __init__
def arrayify
def getattributes
def listify
def setattributes

Private Attributes


Detailed Description

Class for objects containing data from cclib parsers and methods.

Description of cclib attributes:
    aonames -- atomic orbital names (list)
    aooverlaps -- atomic orbital overlap matrix (array[2])
    atombasis -- indices of atomic orbitals on each atom (list of lists)
    atomcoords -- atom coordinates (array[3], angstroms)
    atommasses -- atom masses (array[1], daltons)
    atomnos -- atomic numbers (array[1])
    charge -- net charge of the system (integer)
    ccenergies -- molecular energies with Coupled-Cluster corrections (array[2], eV)
    coreelectrons -- number of core electrons in atom pseudopotentials (array[1])
    etenergies -- energies of electronic transitions (array[1], 1/cm)
    etoscs -- oscillator strengths of electronic transitions (array[1])
    etrotats -- rotatory strengths of electronic transitions (array[1], ??)
    etsecs -- singly-excited configurations for electronic transitions (list of lists)
    etsyms -- symmetries of electronic transitions (list)
    fonames -- fragment orbital names (list)
    fooverlaps -- fragment orbital overlap matrix (array[2])
    fragnames -- names of fragments (list)
    frags -- indices of atoms in a fragment (list of lists)
    gbasis -- coefficients and exponents of Gaussian basis functions (PyQuante format)
    geotargets -- targets for convergence of geometry optimization (array[1])
    geovalues -- current values for convergence of geometry optmization (array[1])
    hessian -- elements of the force constant matrix (array[1])
    homos -- molecular orbital indices of HOMO(s) (array[1])
    mocoeffs -- molecular orbital coefficients (list of arrays[2])
    moenergies -- molecular orbital energies (list of arrays[1], eV)
    mosyms -- orbital symmetries (list of lists)
    mpenergies -- molecular electronic energies with Moller-Plesset corrections (array[2], eV)
    mult -- multiplicity of the system (integer)
    natom -- number of atoms (integer)
    nbasis -- number of basis functions (integer)
    nmo -- number of molecular orbitals (integer)
    nocoeffs -- natural orbital coefficients (array[2])
    scfenergies -- molecular electronic energies after SCF (Hartree-Fock, DFT) (array[1], eV)
    scftargets -- targets for convergence of the SCF (array[2])
    scfvalues -- current values for convergence of the SCF (list of arrays[2])
    vibdisps -- cartesian displacement vectors (array[3], delta angstrom)
    vibfreqs -- vibrational frequencies (array[1], 1/cm)
    vibirs -- IR intensities (array[1], km/mol)
    vibramans -- Raman intensities (array[1], A^4/Da)
    vibsyms -- symmetries of vibrations (list)
(1) The term 'array' refers to a numpy array
(2) The number of dimensions of an array is given in square brackets
(3) Python indexes arrays/lists starting at zero, so if homos==[10], then
        the 11th molecular orbital is the HOMO

Definition at line 14 of file data.py.

The documentation for this class was generated from the following file:

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