AN UNCONVENTIONAL SCF METHOD FOR CALCULATIONS ON LARGE MOLECULES

被引：68

作者：

CREMER, D

GAUSS, J

机构：

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1986年 / 7卷 / 03期

关键词：

D O I：

10.1002/jcc.540070305

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

引用

收藏

页码：274 / 282

页数：9

相关论文

共 50 条

[21] THE DENSITY MATRIX IN SELF-CONSISTENT FIELD THEORY .1. ITERATIVE CONSTRUCTION OF THE DENSITY MATRIX
MCWEENY, R
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1956, 235 (1203) : 496 - 509
[22] METHOD FOR CONVERGING RESTRICTED AND UNRESTRICTED HARTREE-FOCK WAVEFUNCTIONS
MONTGOLFIER, PD
HOAREAU, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (06) : 2477 - 2478
[23] EXTRAPOLATION IN ITERATIVE SEQUENCES
NEILSEN, WB
[J]. CHEMICAL PHYSICS LETTERS, 1973, 18 (02) : 225 - 230
[24] OHNO K, 1982, BIBLIO AB INITIO CAL
[25] PSEUDOEIGENVALUE METHODS FOR ORBITAL OPTIMIZATION - GENERAL-THEORY AND APPLICATION TO CLOSED SHELL, OPEN-SHELL, AND 2 CONFIGURATION SCF WAVE-FUNCTIONS
PAGE, M
MCIVER, JW
[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (10) : 4985 - 4995
[26] DIRECT MINIMIZATION OF ENERGY FUNCTIONAL IN LCAO-MO DENSITY MATRIX FORMALISM .1. CLOSED AND OPEN-SHELL SYSTEMS
POLEZZO, S
[J]. THEORETICA CHIMICA ACTA, 1975, 38 (03): : 211 - 221
[27] MOLECULAR CALCULATIONS WITH MODPOT, VRDDO, AND MODPOT-VRDDO PROCEDURES .2. CYCLOPENTADIENE, BENZENE, DIAZOLES, DIAZINES, AND BENZONITRILE
POPKIE, HE
KAUFMAN, JJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) : 4827 - 4831
[28] COMPUTATION OF ELECTRON REPULSION INTEGRALS INVOLVING CONTRACTED GAUSSIAN BASIS FUNCTIONS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 27 (02) : 161 - 168
[29] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION
PULAY, P
[J]. CHEMICAL PHYSICS LETTERS, 1980, 73 (02) : 393 - 398
[30] EFFICIENT ABINITIO GRADIENT PROGRAM
PULAY, P
[J]. THEORETICA CHIMICA ACTA, 1979, 50 (04): : 299 - 312

← 1 2 3 4 5 →