semi_empirical_parameters.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	semi_empirical_parameters
	Default parameter sets for semi empirical models: sep%... ass, asp, app, a.u. parameters for the SCP-NDDO calculations ad, am, aq, a.u. parameters for the multipole approximation to dd, qq a.u. the two-centre, two-electron integrals. alp A**(-1) the exponents used to calculate the core-core repulsion terms. beta eV parameters for the two-centre, one-electron core resonance integrals. z the CORE charge on each element. eheat kcal/mol the experimental heat of formation for each element. eisol eV the calculated electronic energies for each element. fn1 A*eV AM1/PM3 specific parameters fn2 A**(-2) for the core-core repulsion fn3 A interaction. pre eV PDDG function d A PDDG function bfn1-3 special core-core interactions.

Functions/Subroutines
subroutine, public	semi_empirical_parameters::pcharge_default_parameter (sep, z)
	Default parameter sets for semi empirical models: POINT_CHARGE.
subroutine, public	semi_empirical_parameters::mndo_default_parameter (sep, z, itype)
	Default parameter sets for semi empirical models: MNDO.
subroutine, public	semi_empirical_parameters::pnnl_default_parameter (sep, z)
	Default parameter sets for semi empirical models developed at PNNL.
subroutine, public	semi_empirical_parameters::am1_default_parameter (sep, z)
	Default parameter sets for semi empirical models: AM1.
subroutine, public	semi_empirical_parameters::rm1_default_parameter (sep, z)
	Default parameter sets for semi empirical models: RM1.
subroutine, public	semi_empirical_parameters::pm3_default_parameter (sep, z)
	Default parameter sets for semi empirical models: PM3.
subroutine, public	semi_empirical_parameters::pm6_default_parameter (sep, z)
	Default parameter sets for semi empirical models: PM6.
subroutine, public	semi_empirical_parameters::pm6fm_default_parameter (sep, z)
	Default parameter sets for semi empirical models: PM6-FM.
subroutine, public	semi_empirical_parameters::pdg_default_parameter (sep, z)
	Default parameter sets for semi empirical models: PDDG.