EFFICIENT METHODS FOR SOLVING THE OPEN-SHELL SCF PROBLEM AND FOR OBTAINING AN INITIAL GUESS - THE ONE-HAMILTONIAN AND THE PARTIAL SCF METHODS

被引：166

作者：

KOSUGI, N

KURODA, H

机构：

来源：

CHEMICAL PHYSICS LETTERS | 1980年 / 74卷 / 03期

关键词：

D O I：

10.1016/0009-2614(80)85259-6

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

收藏

页码：490 / 493

页数：4

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共 29 条

[1] ALMLOF J, 1978, COMPUT CHEM, V2, P89, DOI 10.1016/0097-8485(78)87007-7
[2] CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS
BANERJEE, A
GREIN, F
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) : 123 - 134
[3] MOLECULAR-ORBITALS FOR EXCITED-STATES OF ATOMS AND MOLECULES
COLLE, R
MONTAGNANI, R
RIANI, P
SALVETTI, O
[J]. THEORETICA CHIMICA ACTA, 1978, 48 (03): : 257 - 261
[4] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
DALGAARD, E
JORGENSEN, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) : 3833 - 3844
[5] QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
DALGAARD, E
[J]. CHEMICAL PHYSICS LETTERS, 1979, 65 (03) : 559 - 563
[6] DAVIDSON ER, 1976, INT J QUANTUM CHEM S, V10, P21
[7] EXPONENTIAL TRANSFORMATION OF MOLECULAR-ORBITALS - QUADRATICALLY CONVERGENT SCF PROCEDURE .1. GENERAL FORMULATION AND APPLICATION TO CLOSED-SHELL GROUND-STATES
DOUADY, J
ELLINGER, Y
SUBRA, R
LEVY, B
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (03) : 1452 - 1462
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] On Convergence in Many-Shell SCF Theory
Firsht, D.
Pickup, B. T.
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (04) : 765 - 776
[10] METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS
GUEST, MF
SAUNDERS, VR
[J]. MOLECULAR PHYSICS, 1974, 28 (03) : 819 - 828