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

页码：274 / 282

页数：9

共 50 条

[21] THE DENSITY MATRIX IN SELF-CONSISTENT FIELD THEORY .1. ITERATIVE CONSTRUCTION OF THE DENSITY MATRIX [J].

MCWEENY, R .

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 [J].

MONTGOLFIER, PD ;

HOAREAU, A .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (06) :2477-2478

[23] EXTRAPOLATION IN ITERATIVE SEQUENCES [J].

NEILSEN, WB .

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 [J].

PAGE, M ;

MCIVER, JW .

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 [J].

POLEZZO, S .

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 [J].

POPKIE, HE ;

KAUFMAN, JJ .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) :4827-4831

[28] COMPUTATION OF ELECTRON REPULSION INTEGRALS INVOLVING CONTRACTED GAUSSIAN BASIS FUNCTIONS [J].

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 27 (02) :161-168

[29] CONVERGENCE ACCELERATION OF ITERATIVE SEQUENCES - THE CASE OF SCF ITERATION [J].

PULAY, P .

CHEMICAL PHYSICS LETTERS, 1980, 73 (02) :393-398

[30] EFFICIENT ABINITIO GRADIENT PROGRAM [J].

PULAY, P .

THEORETICA CHIMICA ACTA, 1979, 50 (04) :299-312

← 1 2 3 4 5 →