Abstract: An analysis has been made of the basic difficulties arising in the calculation of systems with degenerate open shells by the restricted Hartree-Fock method [1-4]. The analysis has been performed in the example of transition-metal atoms and ions, for which(in contrast to molecules) two different formulations of the theory are applicable: the general formulation, i.e., the unified coupling operator (UCO) method [1-4]; and a special method, the Roothaan-Kartree-Fock atomic theory [5]. In the special formulation, the difficulties under consideration do not exist. In the present work, ab initio calculations were performed for a number of transition metal atoms and ions by the method of [5] for comparison with analogous data [9-11] obtained within the framework of the UCO theory and with the atomic data of Clementi and Roetti [12] for multiple (binary) terms.

Cite: Plakhutin B.N. , Trofimov A.B.
Different Formulations of Restricted Hartree-Fock Method for Transition-Metal Atoms
Journal of Structural Chemistry. 1992. V.33. N6. P.786-794. DOI: 10.1007/BF00745598 WOS Scopus РИНЦ OpenAlex

Original: Плахутин Б.Н. , Трофимов А.Б.
О различных формулировках ограниченного метода Хартри-Фока для атомов переходных металлов
Журнал структурной химии. 1992. Т.33. №6. С.21-30. РИНЦ ANCAN

Dates:

Submitted:	Mar 3, 1992
Published print:	Nov 1, 1993

Identifiers:

Web of science:	WOS:A1992LQ13100004
Scopus:	2-s2.0-34250074127
Elibrary:	31433401
OpenAlex:	W2069623210

Citing: Пока нет цитирований

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