File RawParameters.h¶

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

namespace Sparrow

namespace nddo

struct gaussianRepulsionParameter¶

#include <RawParameters.h>

Structure to store the atomic information present in the parameter file for PM6.

Public Functions

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

Public Members

double grepa¶

double grepb¶

double grepc¶

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)

double alpha = 0¶

std::vector<gaussianRepulsionParameter> gaussianRepulsionParameters¶

class RawDiatomicParameters

#include <RawParameters.h>

Structure to store the diatomic information present in the parameter file for PM6.

Public Functions

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

Public Members

double exponent = 0: Exponent of pairwise repulsion (A^(-1), for N-H / O-H / C-H A^(-2))

double factor = 0: Factor of pairwise repulsion (-)