SCF METHOD FOR HOLE STATES

被引：129

作者：

HSU, HL ^{[1
]}

DAVIDSON, ER ^{[1
]}

PITZER, RM ^{[1
]}

机构：

[1] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210

来源：

JOURNAL OF CHEMICAL PHYSICS | 1976年 / 65卷 / 02期

关键词：

D O I：

10.1063/1.433118

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：609 / 613

页数：5

共 16 条

[1]

BINKLEY JS, 1974, MOL PHYS, V28, P1423, DOI 10.1080/00268977400102701

[2] SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY [J].

DAVIDSON, ER .

CHEMICAL PHYSICS LETTERS, 1973, 21 (03) :565-567

[3] METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS [J].

GUEST, MF ;

SAUNDERS, VR .

MOLECULAR PHYSICS, 1974, 28 (03) :819-828

[4]

Hildebrand F. B., 1956, INTRO NUMERICAL ANAL, P443

[5]

Hillier I. H., 1970, International Journal of Quantum Chemistry, V4, P503, DOI 10.1002/qua.560040505

[6] CALCULATIONS ON PERMANGANATE ION IN GROUND AND EXCITED-STATES [J].

HSU, HI ;

PETERSON, C ;

PITZER, RM .

JOURNAL OF CHEMICAL PHYSICS, 1976, 64 (02) :791-795

[7] The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions [J].

Hunt, W. J. ;

Dunwng, T. H., Jr. ;

Goddard, W. A., III .

CHEMICAL PHYSICS LETTERS, 1969, 3 (08) :606-610

[8] The incorporation of quadratic convergence into open-shell self-consistent field equations [J].

Hunt, William J. ;

Goddard, William A., III ;

Dunning, Thom. H., Jr. .

CHEMICAL PHYSICS LETTERS, 1970, 6 (03) :147-151

[9] ANALYTICAL METHODS IN HARTREE-FOCK SELF-CONSISTENT FIELD THEORY [J].

HUZINAGA, S .

PHYSICAL REVIEW, 1961, 122 (01) :131-&

[10]

Koopmans T.A., 1934, PHYSICA, V1, P104, DOI DOI 10.1016/S0031-8914(34)90011-2

← 1 2 →