The energy expression in the semi-empirical ham/3 method

Autor:	Einar Lindholm, Leif Åsbrink, S. de Bruijn, C. Fridh
Rok vydání:	1979
Předmět:	Condensed Matter::Soft Condensed Matter CNDO/2 Formalism (philosophy of mathematics) Stereochemistry Chemistry General Physics and Astronomy Physics::Chemical Physics Physical and Theoretical Chemistry Mathematical physics
Zdroj:	Chemical Physics Letters. 66:411-416
ISSN:	0009-2614
DOI:	10.1016/0009-2614(79)85047-2
Popis:	By means of a comparison with the CNDO method we show that the HAM/3 formalism is a legitimate version of the SCF method. It is distinguished from the standard Roothaan-Hartree-Fock version of the SCF method by an unconventional exploitation of an inherent degree of freedom.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::971bfe98dfcd73bc59ca8db077bc7608 https://doi.org/10.1016/0009-2614(79)85047-2 Zobrazit plný text záznamu