PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES

被引：291

作者：

AHLRICHS, R

LISCHKA, H

STAEMMLER, V

KUTZELNIGG, W

机构：

[1] UNIV KARLSRUHE, INST PHYS CHEM, KARLSRUHE, FED REP GER

[2] RUHR UNIV, LEHRSTUH THEORET CHEM, BOCHUM, FED REP GER

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 62卷 / 04期

关键词：

D O I：

10.1063/1.430637

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：1225 / 1234

页数：10

共 63 条

[1] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. A STUDY OF MOLECULES BEH2, BE2H4 AND BE3H6
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (05): : 348 - &
[2] STRUCTURE OF BERYLLIUM BORON HYDRIDES BEBH5 AND BEB2H8
AHLRICHS, R
[J]. CHEMICAL PHYSICS LETTERS, 1973, 19 (02) : 174 - 178
[3] INFLUENCE OF ELECTRON CORRELATION ON REACTION ENERGIES - DIMERIZATION ENERGIES OF BH3 AND LIH
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1974, 35 (01): : 59 - 68
[4] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1974, 33 (02): : 157 - 167
[5] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES
AHLRICHS, R
KUTZELNI.W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) : 1819 - &
[6] AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE
AHLRICHS, R
KUTZELNI.W
[J]. THEORETICA CHIMICA ACTA, 1968, 10 (05): : 377 - &
[7] AHLRICHS R, TO BE PUBLISHED
[8] STUDIES IN CONFIGURATION INTERACTION - FIRST-ROW DIATOMIC HYDRIDES
BENDER, CF
DAVIDSON, ER
[J]. PHYSICAL REVIEW, 1969, 183 (01): : 23 - &
[9] AB INITIO CALCULATION OF HELIUM-HELIUM 1SIGMAG+ POTENTIAL AT INTERMEDIATE AND LARGE SEPARATIONS
BERTONCI.P
WAHL, AC
[J]. PHYSICAL REVIEW LETTERS, 1970, 25 (15) : 991 - &
[10] CIZEK J, 1966, J CHEM PHYS, V45, P4256

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