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Optimized partitioning in PT: Application for the equation of motion describing ionization processes
Author(s) -
Szabados Ágnes,
Surján Péter R.
Publication year - 2003
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.10502
Subject(s) - ionization , equations of motion , motion (physics) , chemistry , operator (biology) , quantum , energy (signal processing) , statistical physics , computational chemistry , physics , ion , classical mechanics , quantum mechanics , biochemistry , repressor , transcription factor , gene , organic chemistry
In computing ionization potentials via perturbative solution of the equation of motion for the ionization operator, we apply the technique of “partitioning optimization” elaborated recently for the calculation of correlation energy. Sample calculations indicate that second‐order results may improve if the partitioning is optimized. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003