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One‐electron properties using a CI method based on multiple Hartree–Fock solutions
Author(s) -
Malbouisson L. A. C.,
Martins M. G. R.,
Makiuchi N.
Publication year - 2006
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.21035
Subject(s) - hartree–fock method , basis (linear algebra) , chemistry , basis set , dipole , moment (physics) , configuration interaction , space (punctuation) , wave function , full configuration interaction , mixing (physics) , state (computer science) , fock space , atomic physics , quantum mechanics , computational chemistry , physics , mathematics , molecule , algorithm , density functional theory , computer science , geometry , operating system
A multi‐reference configuration interaction (CI) method based on multiple Hartree–Fock (HF) solutions is applied to study the permanent dipole moment of the LiH, BH, FH, and H 2 O systems with the minimal atomic basis. The LiH was also calculated with the double‐zeta atomic basis. This method uses several HF solutions as references to expand the state functions. For each one of the systems studied, several HF solutions were obtained in the appropriate point and spin symmetry classes, i.e., 1 Σ + and 1 A 1 . With each of these solutions is generated a distinct basis of the same full CI space. The set of these bases is a system of generators of the full CI space and the multi‐reference HF (MRHF) bases are built mixing configuration state functions (CSFs) originated from distinct HF solutions. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006