A QUADRATICALLY CONVERGENT MCSCF SCHEME USING FOCK OPERATORS

被引：14

作者：

DAS, G

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1981年 / 74卷 / 10期

关键词：

D O I：

10.1063/1.440889

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

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页码：5775 / 5779

页数：5

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[1] CONVERGENCE BEHAVIOR OF SOME MULTICONFIGURATION METHODS
BANERJEE, A
GREIN, F
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) : 123 - 134
[2] A MULTICONFIGURATION SELF-CONSISTENT-FIELD FORMALISM UTILIZING THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
LAIDIG, WD
SAXE, P
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (06) : 3837 - 3838
[3] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES
DALGAARD, E
JORGENSEN, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (08) : 3833 - 3844
[4] QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
DALGAARD, E
[J]. CHEMICAL PHYSICS LETTERS, 1979, 65 (03) : 559 - 563
[5] MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) THEORY FOR EXCITED-STATES
DAS, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (11) : 5104 - 5110
[6] EXTENDED HARTREE-FOCK GROUND-STATE WAVEFUNCTIONS FOR LITHIUM MOLECULE
DAS, G
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (05) : 1568 - &
[7] MULTICONFIGURATION WAVEFUNCTIONS OBTAINED BY APPLICATION OF GENERALIZED BRILLOUIN THEOREM
GREIN, F
CHANG, TC
[J]. CHEMICAL PHYSICS LETTERS, 1971, 12 (01) : 44 - &
[8] GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS
HAY, PJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) : 4377 - 4384
[9] MC-SCF .1. MULTI-CONFIGURATION SELF-CONSISTENT-FIELD METHOD
HINZE, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (12) : 6424 - 6432
[10] GENERAL 2ND ORDER MCSCF THEORY - A DENSITY-MATRIX DIRECTED ALGORITHM
LENGSFIELD, BH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (01) : 382 - 390