Compact and accurate valence bond functions with different orbitals for different configurations : application to the two-configuration description of F2

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Bibliographic Details
Published inChemical physics letters Vol. 189; no. 3; pp. 259 - 265
Main Authors HIBERTY, P. C, FLAMENT, J. P, NOIZET, E
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier Science 07.02.1992
Subjects
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
MC SCF method
Valence bond method
Correlation energy
Ab initio method
Wave function
CI method
Theoretical study
Small molecule
Dissociation energy
Fluorine Molecules
Conformation
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ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(92)85136-X