Documentation for 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

source: semi_empirical_parameters.F
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public Subroutines/Functions:

Default parameter sets for semi empirical models: AM1
Default parameter sets for semi empirical models: MNDO
Default parameter sets for semi empirical models: POINT_CHARGE
Default parameter sets for semi empirical models: PDDG
Default parameter sets for semi empirical models: PM3
Default parameter sets for semi empirical models: PM6-FM
Default parameter sets for semi empirical models: PM6
Default parameter sets for semi empirical models developed at PNNL
Default parameter sets for semi empirical models: RM1

SUBROUTINEam1_default_parameter(sep, z)

Default parameter sets for semi empirical models: AM1

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEmndo_default_parameter(sep, z, itype)

Default parameter sets for semi empirical models: MNDO

Arguments:
POINTER
:: sep ...
INTEGER,
INTENT(in)
:: z ...
INTEGER,
INTENT(in)
:: itype ...

SUBROUTINEpcharge_default_parameter(sep, z)

Default parameter sets for semi empirical models: POINT_CHARGE

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEpdg_default_parameter(sep, z)

Default parameter sets for semi empirical models: PDDG

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEpm3_default_parameter(sep, z)

Default parameter sets for semi empirical models: PM3

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEpm6fm_default_parameter(sep, z)

Default parameter sets for semi empirical models: PM6-FM

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEpm6_default_parameter(sep, z)

Default parameter sets for semi empirical models: PM6

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...

SUBROUTINEpnnl_default_parameter(sep, z)

Default parameter sets for semi empirical models developed at PNNL

Arguments:
POINTER
:: sep ...
INTEGER,
INTENT(in)
:: z ...

SUBROUTINErm1_default_parameter(sep, z)

Default parameter sets for semi empirical models: RM1

Arguments:
POINTER
:: sep ...
INTEGER
:: z ...