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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 28, 1974 - Issue 6
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Original Articles

The calculation of spin-restricted single-determinant wavefunctions

J.S. Binkley Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania, 15213
,
J.A. Pople Department of Chemistry, Carnegie-Mellon University, Pittsburgh, Pennsylvania, 15213
&
P.A. Dobosh Department of Chemistry, Mount Holyoke College, South Hadley, Mass., 01075
Pages 1423-1429 | Received 02 Apr 1974, Published online: 22 Aug 2006
 
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Abstract

A procedure is described for the calculation of spin-restricted single-determinant molecular orbital wavefunctions for systems such as free radical ground states and lowest triplet states. It is a further development of ‘partitioning techniques’, which divide the available one-electron space (for a given basis) into three mutually orthogonal subspaces for doubly-occupied, singly-occupied and empty orbitals respectively. Necessary and sufficient conditions are derived for the calculated total energy to be stationary with respect to changes in these subspaces. These lead to an iterative procedure for the determination of self-consistent molecular orbitals. Some preliminary applications to hydrocarbon radicals are described and compared with corresponding spin-unrestricted results.

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