FULL CI CALCULATIONS ON BH, H2O, NH3 AND HF

被引：202

作者：

HARRISON, RJ

HANDY, NC

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1983年 / 95卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(83)80579-X

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：386 / 391

页数：6

共 32 条

[1] 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 [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[2]

AHLRICHS R, COMMUNICATION

[3] MANY-BODY PERTURBATION-THEORY, COUPLED-PAIR MANY-ELECTRON THEORY, AND IMPORTANCE OF QUADRUPLE EXCITATIONS FOR CORRELATION PROBLEM [J].

BARTLETT, RJ ;

PURVIS, GD .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (05) :561-581

[4] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[5]

BROOKS BR, 1979, THESIS U CALIFORNIA

[6] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[7] COMPARISON OF PERTURBATIVELY CORRECTED MRD CI RESULTS WITH A FULL CI TREATMENT OF THE BH GROUND-STATE [J].

BURTON, PG ;

BUENKER, RJ ;

BRUNA, PJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1983, 95 (4-5) :379-385

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[9]

DUNNING TH, 1971, J CHEM PHYS, V55, P2358

[10] MULTI-ROOT CONFIGURATION-INTERACTION CALCULATIONS [J].

HANDY, NC .

CHEMICAL PHYSICS LETTERS, 1980, 74 (02) :280-283

← 1 2 3 4 →