Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order
نویسندگان
چکیده
منابع مشابه
Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order
The formalism for multi-state multireference configuration-based RayleighSchrödinger perturbation theory and procedures for its implementation for the second-order and third-order energy within a multireference configuration interaction computer program are reviewed. This formalism is designed for calculations on electronic states that involve strong mixing between different zero-order contribu...
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For a closed shell ground state with no neardegeneracy effects, a Hartree-Fock calculation followed by second-order many-body perturbation theory, MBPT2, provides reasonably accurate results at low cost in computer time. Hence, for a multireference second-order perturbation theory, we would like a method that reduces to the MBPT2 method for a single closed shell reference state and which retain...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2002
ISSN: 1422-0067
DOI: 10.3390/i3060639