COMPARISON OF THE BOYS AND PIPEK-MEZEY LOCALIZATIONS IN THE LOCAL CORRELATION APPROACH AND AUTOMATIC VIRTUAL BASIS SELECTION

被引：266

作者：

BOUGHTON, JW ^{[1
]}

PULAY, P ^{[1
]}

机构：

[1] UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 06期

关键词：

D O I：

10.1002/jcc.540140615

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Our implementation of Pipek-Mezey population localization is described. It is compared with other localization schemes and its use in the framework of the local correlation method is discussed. For such use, this localization is shown to be clearly superior to Boys in the case of physically well-localized systems. Our current algorithm for selection of local virtual spaces is also described.

引用

页码：736 / 740

页数：5

共 20 条

[1] OPTIMIZED VIRTUAL ORBITAL SPACE FOR HIGH-LEVEL CORRELATED CALCULATIONS .2. ELECTRIC PROPERTIES
ADAMOWICZ, L
BARTLETT, RJ
SADLEJ, AJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (09) : 5749 - 5758
[2] ELECTRONIC-STRUCTURE OF POLYATOMIC SYSTEMS DETERMINED WITH 1ST-ORDER CORRELATION ORBITALS - VERY ACCURATE CALCULATIONS ON 10-ELECTRON MOLECULES
ADAMOWICZ, L
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (05) : 1780 - 1784
[3] OPTIMIZED VIRTUAL ORBITAL SPACE FOR HIGH-LEVEL CORRELATED CALCULATIONS
ADAMOWICZ, L
BARTLETT, RJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (11) : 6314 - 6324
[4] BOYS SF, 1966, QUANTUM THEORY ATOMS, P253
[5] LOCALIZED ATOMIC AND MOLECULAR ORBITALS . 2
EDMISTON, C
RUEDENBERG, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) : S097 - +
[6] LOCALIZED ATOMIC AND MOLECULAR ORBITALS
EDMISTON, C
RUEDENBERG, K
[J]. REVIEWS OF MODERN PHYSICS, 1963, 35 (03) : 457 - &
[7] Edmiston C., 1966, QUANTUM THEORY ATOMS, P263
[8] LOCALIZED MOLECULAR-ORBITALS FOR POLYATOMIC-MOLECULES .1. COMPARISON OF EDMISTON-RUEDENBERG AND BOYS LOCALIZATION METHODS
KLEIER, DA
HALGREN, TA
HALL, JH
LIPSCOMB, WN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (10) : 3905 - 3919
[9] LOCALIZATION MEASURE AND MAXIMUM DELOCALIZATION IN MOLECULAR-SYSTEMS
PIPEK, J
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1989, 36 (04) : 487 - 501
[10] A FAST INTRINSIC LOCALIZATION PROCEDURE APPLICABLE FOR ABINITIO AND SEMIEMPIRICAL LINEAR COMBINATION OF ATOMIC ORBITAL WAVE-FUNCTIONS
PIPEK, J
MEZEY, PG
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (09) : 4916 - 4926

← 1 2 →