Open AccessAn alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
Author(s) -
Christian Kollmar,
Kantharuban Sivalingam,
Frank Neese
Publication year - 2020
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0010019
Subject(s) - fock space , excitation , hamiltonian (control theory) , ionization , electron , atomic physics , zeroth law of thermodynamics , complete active space , physics , quantum mechanics , mathematics , ion , mathematical optimization , atomic orbital
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