Class Scine::Sparrow::nddo::RawAtomicParameters¶
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class
RawAtomicParameters
¶ Public Functions
Public Members
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double
uss
= 0¶ One-center energy for s orbital (eV)
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double
upp
= 0¶ One-center energy for s orbital (eV)
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double
udd
= 0¶ One-center energy for s orbital (eV)
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double
bs
= 0¶ Beta parameter for s (eV)
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double
bp
= 0¶ Beta parameter for p (eV)
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double
bd
= 0¶ Beta parameter for d (eV)
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double
gss
= 0¶ One-center Coulomb integral s-s (eV)
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double
gpp
= 0¶ One-center Coulomb integral p-p (eV)
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double
gsp
= 0¶ One-center Coulomb integral s-p (eV)
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double
gp2
= 0¶ One-center Coulomb integral p-p’ (eV)
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double
hsp
= 0¶ One-center exchange integral s-s (eV)
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double
zs
= 0¶ Orbital exponent for s (bohr^(-1))
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double
zp
= 0¶ Orbital exponent for p (bohr^(-1))
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double
zd
= 0¶ Orbital exponent for d (bohr^(-1))
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double
zsn
= 0¶ Internal exponent for s, needed for Slater-Condon parameters (bohr^(-1))
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double
zpn
= 0¶ Internal exponent for p, needed for Slater-Condon parameters (bohr^(-1))
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double
zdn
= 0¶ Internal exponent for d, needed for Slater-Condon parameters (bohr^(-1))
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double
pcore
= 0¶ Klopman-Ohno term for the core-core repulsion, sometimes unequal to pss0 (bohr)
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double
f0sd
= 0¶ Slater-Condon parameter F0sd (eV)
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double
g2sd
= 0¶ Slater-Condon parameter G2sd (eV)
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double