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One‐particle green's function with multiconfiguration reference states
Author(s) -
Banerjee Ajit,
Shepard Ron,
Simons Jack
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560140832
Subject(s) - formalism (music) , notation , configuration interaction , state (computer science) , physics , function (biology) , chemistry , quantum mechanics , statistical physics , computational chemistry , mathematics , algorithm , excited state , art , musical , arithmetic , evolutionary biology , visual arts , biology
The Green's function formalism in the superoperator notation is extended to admit a multiconfiguration reference state. The advantages of this more general reference state over the Hartree‐Fock state are discussed. Hermiticity of the superoperators for the multiconfiguration reference state is analyzed. Explicit formulas and calculation procedures for the implementation of this Green's function theory are given and specialized to include terms consistent through second order.