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Effectiveness of configuration interaction calculations for large molecules
Author(s) -
Sasaki Fukashi
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.560120818
Subject(s) - configuration interaction , hamiltonian (control theory) , molecule , full configuration interaction , set (abstract data type) , physics , computational chemistry , molecular physics , chemistry , statistical physics , quantum mechanics , computer science , mathematics , mathematical optimization , programming language
A model Hamiltonian is set up and solved by the conventional configuration interaction (CI) method to derive a semiquantitative estimate on the effectiveness of the CI method for large molecules. It is estimated that for a molecule such as porphine only 50–55% of the correlation energy can be recovered by the full single and double CI, and the inclusion of triple and quadruple excitations will increase the figure only to ∼75%.
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