Multiplicity of many-body wavefunctions using unrestricted Hartree-Fock reference functions
- 1 January 1988
- journal article
- Published by Institute of Organic Chemistry & Biochemistry in Collection of Czechoslovak Chemical Communications
- Vol. 53 (10) , 2203-2213
- https://doi.org/10.1135/cccc19882203
Abstract
Spin multiplicity formulae for the correlated Many Body Perturbation Theory (MBPT) and Coupled Cluster (CC) methods based upon an unrestricted Hartree Fock (UHF) reference function are presented and applied to evaluate the multiplicity in calculations of first row atoms. Spin projection in CC theory is discussed.Keywords
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