Ab initio calculation of vibrational force fields: Determination of non-redundant symmetry coordinates by least-square component analysis

Autor:	A. Allouche, J. Pourcin
Rok vydání:	1993
Předmět:	Computer program Chemistry Gaussian Mathematical analysis General Engineering Ab initio Symmetry (physics) symbols.namesake Component analysis Computational chemistry Redundancy (engineering) symbols Valence force field Force constant matrix
Zdroj:	Spectrochimica Acta Part A: Molecular Spectroscopy. 49:571-580
ISSN:	0584-8539
DOI:	10.1016/0584-8539(93)80200-t
Popis:	A general procedure is described for vibrational analysis, using an ab initio force constant matrix which is transformed into the generalized valence force field. A method using numerical least-square fitting and redundancy elimination is proposed to determine the valence-symmetry coordinates in terms of the internal coordinate displacements. The computer program was customized to simplify the data deck construction and to input most of the data directly from the GAUSSIAN 8X output file.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c0790aeab5c64805e4b8d5a191a9b713 https://doi.org/10.1016/0584-8539(93)80200-t Zobrazit plný text záznamu