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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 34, 1977 - Issue 5
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Original Articles

One-electron hamiltonian method for open-shell states

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Pages 1287-1294 | Received 18 Apr 1977, Published online: 22 Aug 2006
 

Abstract

The one-electron hamiltonian method based on the Fletcher-Reeves minimization procedure is considered as applied to orbital optimization in the open-shell SCF theory. Comparison with conventional approaches using special operators is made. The character of convergence for a number of iterative procedures is exemplified by calculating the TCNQ anion in a weak electric field.

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