Class Scine::Sparrow::nddo::RawAtomicParameters

class RawAtomicParameters

Public Functions

template<class Archive>
void serialize(Archive &archive)

Gaussian repulsion parameters

Public Members

double uss = 0

One-center energy for s orbital (eV)

double upp = 0

One-center energy for s orbital (eV)

double udd = 0

One-center energy for s orbital (eV)

double bs = 0

Beta parameter for s (eV)

double bp = 0

Beta parameter for p (eV)

double bd = 0

Beta parameter for d (eV)

double gss = 0

One-center Coulomb integral s-s (eV)

double gpp = 0

One-center Coulomb integral p-p (eV)

double gsp = 0

One-center Coulomb integral s-p (eV)

double gp2 = 0

One-center Coulomb integral p-p’ (eV)

double hsp = 0

One-center exchange integral s-s (eV)

double zs = 0

Orbital exponent for s (bohr^(-1))

double zp = 0

Orbital exponent for p (bohr^(-1))

double zd = 0

Orbital exponent for d (bohr^(-1))

double zsn = 0

Internal exponent for s, needed for Slater-Condon parameters (bohr^(-1))

double zpn = 0

Internal exponent for p, needed for Slater-Condon parameters (bohr^(-1))

double zdn = 0

Internal exponent for d, needed for Slater-Condon parameters (bohr^(-1))

double pcore = 0

Klopman-Ohno term for the core-core repulsion, sometimes unequal to pss0 (bohr)

double f0sd = 0

Slater-Condon parameter F0sd (eV)

double g2sd = 0

Slater-Condon parameter G2sd (eV)