semi_empirical_parameters Module Reference

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. More...

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

Detailed Description

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.

gdd, gpd, gsd, eV parameters for the Coulomb and exchange one-centre, gp2, gpp, gsp, eV two-electron integrals. gss, hsp eV uss, upp, udd eV electron kinetic energy integrals. sto_exponents a.u. the Slater exponents of the basis functions.

all dimensions will be converted to a.u. at the end of the routines

History

BK (12.10.2004) JGH (36.03.2006) added PDDG function Samuele Giani - Teo (28.01.2008) : Parameters for PM6 Troy Van Voorhis (12.03.2015): Parameters for PM6-FM Teodoro Laino [tlaino] - 03.2008 - University of Zurich: preparing for d-orbitals

Author

JGH (14.08.2004)

Function/Subroutine Documentation

pcharge_default_parameter()

subroutine, public semi_empirical_parameters::pcharge_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: POINT_CHARGE.

Parameters

sep	...
z	...

Definition at line 85 of file semi_empirical_parameters.F.

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mndo_default_parameter()

subroutine, public semi_empirical_parameters::mndo_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer, intent(in)	z,
		integer, intent(in)	itype
	)

Default parameter sets for semi empirical models: MNDO.

Parameters

sep	...
z	...
itype	...

Definition at line 104 of file semi_empirical_parameters.F.

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pnnl_default_parameter()

subroutine, public semi_empirical_parameters::pnnl_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer, intent(in)	z
	)

Default parameter sets for semi empirical models developed at PNNL.

Parameters

sep	...
z	...

Definition at line 696 of file semi_empirical_parameters.F.

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am1_default_parameter()

subroutine, public semi_empirical_parameters::am1_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: AM1.

Parameters

sep	...
z	...

Definition at line 1017 of file semi_empirical_parameters.F.

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rm1_default_parameter()

subroutine, public semi_empirical_parameters::rm1_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: RM1.

Parameters

sep	...
z	...

Definition at line 1496 of file semi_empirical_parameters.F.

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pm3_default_parameter()

subroutine, public semi_empirical_parameters::pm3_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: PM3.

Parameters

sep	...
z	...

Definition at line 1704 of file semi_empirical_parameters.F.

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pm6_default_parameter()

subroutine, public semi_empirical_parameters::pm6_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: PM6.

Parameters

sep	...
z	...

Definition at line 2495 of file semi_empirical_parameters.F.

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pm6fm_default_parameter()

subroutine, public semi_empirical_parameters::pm6fm_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: PM6-FM.

Parameters

sep	...
z	...

Definition at line 3849 of file semi_empirical_parameters.F.

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pdg_default_parameter()

subroutine, public semi_empirical_parameters::pdg_default_parameter	(	type(semi_empirical_type), pointer	sep,
		integer	z
	)

Default parameter sets for semi empirical models: PDDG.

Parameters

sep	...
z	...

Definition at line 5203 of file semi_empirical_parameters.F.

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