EFFICIENT OPTIMIZATION OF LARGE-SCALE MCSCF WAVE-FUNCTIONS WITH A RESTRICTED STEP ALGORITHM

被引：103

作者：

JENSEN, HJA ^{[1
]}

JORGENSEN, P ^{[1
]}

AGREN, H ^{[1
]}

机构：

[1] UNIV UPPSALA,DEPT QUANTUM CHEM,S-75120 UPPSALA,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 01期

关键词：

D O I：

10.1063/1.453590

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：451 / 466

页数：16

共 40 条

[1] CONSTRUCTION OF MODIFIED VIRTUAL ORBITALS (MVOS) WHICH ARE SUITED FOR CONFIGURATION-INTERACTION CALCULATIONS
BAUSCHLICHER, CW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) : 880 - 885
[2] A COMPARATIVE-STUDY OF THE CONVERGENCE CHARACTERISTICS OF MODIFIED VIRTUAL ORBITALS WITHIN AN ORBITALLY ORDERED CL EXPANSION
COOPER, IL
POUNDER, CNM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (10) : 5045 - 5052
[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] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES
DAVIDSON, ER
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) : 87 - 94
[6] 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 - +
[7] USEFULNESS OF MODIFIED VIRTUAL ORBITALS IN MULTIREFERENCE CI PROCEDURE ILLUSTRATED BY CALCULATIONS ON LITHIUM CLUSTERS
FANTUCCI, P
BONACICKOUTECKY, V
KOUTECKY, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1985, 6 (05) : 462 - 468
[8] AN APPROXIMATION TO FROZEN NATURAL ORBITALS THROUGH THE USE OF THE HARTREE-FOCK EXCHANGE POTENTIAL
FELLER, D
DAVIDSON, ER
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (07) : 3977 - 3979
[9] Fletcher R., 1980, PRACTICAL METHODS OP, VVolume 1
[10] PROPER CHARACTERIZATION OF MC SCF STATIONARY-POINTS
GOLAB, JT
YEAGER, DL
JORGENSEN, P
[J]. CHEMICAL PHYSICS, 1983, 78 (02) : 175 - 199

← 1 2 3 4 →