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The MC SCF theory: Method of one-electron Hamiltonian

✍ Scribed by V. A. Kuprievich; O. V. Shramko

Publisher
John Wiley and Sons
Year
1972
Tongue
English
Weight
492 KB
Volume
6
Category
Article
ISSN
0020-7608

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📜 SIMILAR VOLUMES

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## Abstract For orbital optimization within the MC SCF theory a modification of the OEH method is proposed with the direction of descent determined according to the Fletcher–Reeves gradient method. The combined method developed on this basis ensures the convergence of the iterative process when the

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## Abstract The performance of a recently proposed scaled one‐electron Hamiltonian (SOEH) model is tested against parallel sets of restricted open‐shell calculations by the method of Roothaan. It is found that the energy calculated by SOEH model, in general, lies slightly higher than the energy com

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## Abstract To obtain optimized orbitals within the MC SCF theory, the energy surface near a chosen point is approximated by a quadratic function of independent matrix elements of a small orthogonal orbital transformation. The method of a second‐order one‐electron Hamiltonian (OEH) is developed on