IMPROVED SCF CONVERGENCE ACCELERATION

被引：1083

作者：

PULAY, P

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1982年 / 3卷 / 04期

关键词：

D O I：

10.1002/jcc.540030413

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：556 / 560

页数：5

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共 14 条

[1] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS
BACSKAY, GB
[J]. CHEMICAL PHYSICS, 1981, 61 (03) : 385 - 404
[2] SOME REMARKS ABOUT A GENERALIZED SCF COUPLING OPERATOR OPEN-SHELL THEORY
CARBO, R
GALLIFA, R
RIERA, JM
[J]. CHEMICAL PHYSICS LETTERS, 1975, 30 (01) : 43 - 48
[3] SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
DAVIDSON, ER
[J]. CHEMICAL PHYSICS LETTERS, 1973, 21 (03) : 565 - 567
[4] METHODS FOR CONVERGING OPEN-SHELL HARTREE-FOCK WAVE-FUNCTIONS
GUEST, MF
SAUNDERS, VR
[J]. MOLECULAR PHYSICS, 1974, 28 (03) : 819 - 828
[5] COUPLING OPERATOR METHOD
HIRAO, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (08) : 3215 - 3222
[6] EFFICIENT ABINITIO METHOD FOR COMPUTING INFRARED AND RAMAN INTENSITIES - APPLICATION TO ETHYLENE
KOMORNICKI, A
MCIVER, JW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (04) : 2014 - 2016
[7] MCWEENY R, 1969, METHODS MOL QUANTUM, P129
[8] EXTRAPOLATION IN ITERATIVE SEQUENCES
NEILSEN, WB
[J]. CHEMICAL PHYSICS LETTERS, 1973, 18 (02) : 225 - 230
[9] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION
PULAY, P
[J]. CHEMICAL PHYSICS LETTERS, 1980, 73 (02) : 393 - 398
[10] AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY
PULAY, P
[J]. MOLECULAR PHYSICS, 1969, 17 (02) : 197 - &