SELECTION OF PROPER CANONICAL ROOTHAAN-HARTREE-FOCK ORBITALS FOR PARTICULAR APPLICATIONS .1. THEORY

被引：155

作者：

DAVIDSON, ER

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1972年 / 57卷 / 05期

关键词：

D O I：

10.1063/1.1678521

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：1999 / &

共 20 条

[1] NATURE OF CONFIGURATION-INTERACTION METHOD IN AB-INITIO CALCULATIONS .1. NE GROUND STATE [J].

BARR, TL ;

DAVIDSON, ER .

PHYSICAL REVIEW A, 1970, 1 (03) :644-&

[2] Unitary transformations and pair energies [J].

Bender, C. F. ;

Davidson, E. R. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :33-34

[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] THEORETICAL CALCULATION OF POTENTIAL CURVES OF BE2 MOLECULE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (12) :4972-&

[5] CORRELATION ENERGY AND MOLECULAR PROPERTIES OF HYDROGEN FLUORIDE [J].

BENDER, CF ;

DAVIDSON, ER .

JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) :360-&

[6] AB INITIO CALCULATION OF HELIUM-HELIUM 1SIGMAG+ POTENTIAL AT INTERMEDIATE AND LARGE SEPARATIONS [J].

BERTONCI.P ;

WAHL, AC .

PHYSICAL REVIEW LETTERS, 1970, 25 (15) :991-&

[7]

BRILLOUIN L, 1934, ACTUALITES SCI IND N

[8] CORRELATION ENERGIES AND AUGER RATES IN ATOMS WITH INNER-SHELL VACANCIES [J].

CHASE, RL ;

KELLY, HP ;

KOHLER, HS .

PHYSICAL REVIEW A, 1971, 3 (05) :1550-&

[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 ENERGY CALCULATIONS AND UNITARY TRANSFORMATIONS FOR LIH [J].

DAVIDSON, ER ;

BENDER, CF .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (01) :465-&

← 1 2 →