NEW METHOD FOR LARGE-SCALE CI CALCULATIONS

被引：435

作者：

ROOS, B

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1972年 / 15卷 / 02期

关键词：

D O I：

10.1016/0009-2614(72)80140-4

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：153 / &

共 18 条

[1]

ALMLOF J, TO BE PUBLISHED

[2]

ALMLOF J, PRIVATE COMMUNICATIO

[3] NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF PHYSICAL CHEMISTRY, 1966, 70 (08) :2675-&

[4] CI METHOD FOR STUDY OF GENERAL MOLECULAR POTENTIALS [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1968, 12 (03) :183-&

[5]

DIERCKSEN GHF, PRIVATE COMMUNICATIO

[6] Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O [J].

Hosteny, R. P. ;

Gilman, R. R. ;

Dunning, T. H., Jr. ;

Pipano, A. ;

Shavitt, I. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (03) :325-328

[7] COMPARISON OF ONE-ELECTRON PROPERTIES CALCULATED FROM GAUSSIAN SCF AND CI WAVEFUNCTIONS [J].

KARI, RE ;

CSIZMADI.IG .

THEORETICA CHIMICA ACTA, 1971, 22 (01) :1-&

[8] DIE LOSUNG DES QUANTENMECHANISCHEN ZWEI-ELEKTRONENPROBLEMS DURCH UNMITTELBARE BESTIMMUNG DER NATURLICHEN EINELEKTRONENFUNKTIONEN .1. THEORIE [J].

KUTZELNIGG, W .

THEORETICA CHIMICA ACTA, 1963, 1 (04) :327-342

[9] RESOLUTION DU PROBLEME A DEUX ELECTRONS EN MECANIQUE QUANTIQUE PAR DETERMINATION DIRECTE DES ORBITALES NATURELLES .2. APPLICATION AUX ETATS FONDAMENTAUX DE LHELIUM ET DES IONS ISOELECTRONIQUES [J].

KUTZELNIGG, W .

THEORETICA CHIMICA ACTA, 1963, 1 (04) :343-352

[10] STUDIES IN PERTURBATION THEORY .9. CONNECTION BETWEEN VARIOUS APPROACHES IN RECENT DEVELOPMENT-EVALUATION OF UPPER BOUNDS TO ENERGY EIGENVALUES IN SCHRODINGERS PERTURBATION THEORY [J].

LOWDIN, PO .

JOURNAL OF MATHEMATICAL PHYSICS, 1965, 6 (08) :1341-&

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