ITERATIVE PERTURBATION CALCULATIONS OF GROUND AND EXCITED-STATE ENERGIES FROM MULTICONFIGURATIONAL ZEROTH-ORDER WAVEFUNCTIONS

被引：1228

作者：

HURON, B ^{[1
]}

MALRIEU, JP ^{[1
]}

RANCUREL, P ^{[1
]}

机构：

[1] OBSERV MEUDON, MEUDON 92, FRANCE

来源：

JOURNAL OF CHEMICAL PHYSICS | 1973年 / 58卷 / 12期

关键词：

D O I：

10.1063/1.1679199

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：5745 / 5759

页数：15

共 48 条

[1]

Adams WH, 1971, CHEM PHYS LETT, V9, P199, DOI 10.1016/0009-2614(71)85028-5

[2] SELF-CONSISTENT-FIELD WAVE FUNCTIONS FOR HOLE STATES OF SOME NE-LIKE AND AR-LIKE IONS [J].

BAGUS, PS .

PHYSICAL REVIEW, 1965, 139 (3A) :A619-&

[3] CONFIGURATION-INTERACTION CALCULATIONS FOR GROUND STATE OF OF2,NO-/2,CN- - CANONICAL ORBITALS AND EXCLUSIVE ORBITALS [J].

BONACCORSI, R ;

PETRONGO.C ;

SCROCCO, E ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1969, 15 (04) :332-+

[4]

BRUECKNER KA, 1959, MANY BODY PROBLEM

[5]

CLAVERIE P, 1967, INT J QUANTUM CHEM, V1, P151

[6] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES [J].

CLEMENTI, E .

IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) :2-&

[7] ON ORTHOGONALITY PROBLEM FOR EXCITED STATES [J].

COHEN, M ;

DALGARNO, A .

REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :506-&

[8] EXTENDED HARTREE-FOCK GROUND-STATE WAVEFUNCTIONS FOR LITHIUM MOLECULE [J].

DAS, G .

JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (05) :1568-&

[9] EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2 [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&

[10] CORRELATION SPLITTING IN HYDROGEN MOLECULE [J].

DAVIDSON, ER ;

JONES, LL .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (09) :1918-&

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