Juxtaposition of programs for the determination of scale factors for molecular quantum mechanical force fields

Authors
Panchenko, YN De Mare, GR Stepanov, NF
Citation
Yn. Panchenko et al., Juxtaposition of programs for the determination of scale factors for molecular quantum mechanical force fields, RUSS J PH C, 74, 2000, pp. S245-S252
Citations number
53
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
74
Year of publication
2000
Supplement
2
Pages
S245 - S252
Database
ISI
SICI code
0036-0244(2000)74:<S245:JOPFTD>2.0.ZU;2-Z
Abstract
Same peculiarities and computational capabilities of several programs for d etermining scale factors that provide an empirical correction of quantum me chanical force fields on the basis of the Pulay method are presented. The i ssue of the stability of the solutions obtained with the programs under con sideration is discussed. A numerical example of the determination of a stab le solution by two different programs is given for hexafluoroethane.