PNO-CI (PAIR NATURAL-ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .3. MOLECULES MGH2, ALH3, SIH4, PH3 (PLANAR AND PYRAMIDAL), H2S, HCL, AND AR ATOM

被引：134

作者：

AHLRICHS, R

KEIL, F

LISCHKA, H

KUTZELNIGG, W

STAEMMLER, V

机构：

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

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 63卷 / 01期

关键词：

D O I：

10.1063/1.431073

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

收藏

页码：455 / 463

页数：9

相关论文

共 27 条

[1] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2] 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
AHLRICHS, R
LISCHKA, H
STAEMMLER, V
KUTZELNIGG, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) : 1225 - 1234
[3] 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 - &
[4] 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 - &
[5] CADE PE, 1967, J CHEM PHYS, V47, P649, DOI 10.1063/1.1711939
[6] CORRELATION ENERGY FOR ATOMIC SYSTEMS
CLEMENTI, E
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (09) : 2248 - &
[7] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[8] CORRELATION ENERGY OF NEUTRAL ARGON ATOM
COOPER, ER
KELLY, HP
[J]. PHYSICAL REVIEW A, 1973, 7 (01): : 38 - 42
[9] APPROXIMATION OF D-TYPE AND F-TYPE ORBITALS BY SPHERICAL GAUSSIAN FUNCTIONS
DRIESSLER, F
AHLRICHS, R
[J]. CHEMICAL PHYSICS LETTERS, 1973, 23 (04) : 571 - 574
[10] A QUANTUM VARIATIONAL CALCULATION FOR HCHO
FOSTER, JM
BOYS, SF
[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 303 - 304