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In this short paper, the validity of Koopmans’ theorem in the Hartree-Fock theory at non-zero temperature (Hartree-Fock statistical theory) is investigated. It is shown that Koopmans’ theorem does not...
Potential Energy Surface in
Hartree-Fock Theory: Adiabatic or
Configuration-Constrained?
Hartree-Fock configuration-dictated method Gogny interaction
adiabatic assumption
2007/8/15
2004Vol.41No.2pp.257-262DOI:
Potential Energy Surface in
Hartree-Fock Theory: Adiabatic or
Configuration-Constrained?
GUO Lu,1,2 Sakata Fumihiko,1 and ZHAO
En-Guang2
1...
On the evaluation of determinantal wave functions in open-shell Hartree-Fock theory
Open-shell system Hartree-Fock theory Determinantal wave function
2010/4/14
Slater method is modified for the evaluation of determinantal wave functions appearing in open-shell Hartree-Fock (HF) theory [1]. Using modified Slater method we have calculated, as an example, the o...