EXAMINATION OF BRUECKNER CONDITION FOR SELECTION OF MOLECULAR-ORBITALS IN CORRELATED WAVEFUNCTIONS

被引：81

作者：

DYKSTRA, CE

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY,DIV MAT & MOLEC RES,BERKELEY,CA 94720

来源：

CHEMICAL PHYSICS LETTERS | 1977年 / 45卷 / 03期

关键词：

D O I：

10.1016/0009-2614(77)80065-1

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：466 / 469

页数：4

共 18 条

[1] SINGLET-TRIPLET ENERGY SEPARATION, WALSH-MULLIKEN DIAGRAMS, AND SINGLET D-POLARIZATION EFFECTS IN METHYLENE [J].

BENDER, CF ;

ALLEN, LC ;

SCHAEFER, HF ;

FRANCESC.DR .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (20) :6888-+

[2] 2-BODY FORCES AND NUCLEAR SATURATION .1. CENTRAL FORCES [J].

BRUECKNER, KA ;

LEVINSON, CA ;

MAHMOUD, HM .

PHYSICAL REVIEW, 1954, 95 (01) :217-228

[3] NUCLEAR SATURATION AND 2-BODY FORCES .2. TENSOR FORCES [J].

BRUECKNER, KA .

PHYSICAL REVIEW, 1954, 96 (02) :508-516

[4] APPROXIMATE REDUCTION OF THE MANY-BODY PROBLEM FOR STRONGLY INTERACTING PARTICLES TO A PROBLEM OF SELF-CONSISTENT FIELDS [J].

BRUECKNER, KA ;

LEVINSON, CA .

PHYSICAL REVIEW, 1955, 97 (05) :1344-1352

[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[6]

DYKSTRA CE, TO BE PUBLISHED

[7] 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

[8] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[9] ANALYSIS OF 2S GROUND STATE OF LITHIUM IN TERMS OF NATURAL AND BEST OVERLAP (BRUECKNER) SPIN ORBITALS WITH IMPLICATIONS FOR FERMI CONTACT TERM [J].

LARSSON, S ;

SMITH, VH .

PHYSICAL REVIEW, 1969, 178 (01) :137-&

[10] STUDIES IN PERTURBATION THEORY .5. SOME ASPECTS ON EXACT SELF-CONSISTENT FIELD THEORY [J].

LOWDIN, PO .

JOURNAL OF MATHEMATICAL PHYSICS, 1962, 3 (06) :1171-&

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