POLYATOMIC SCF CALCULATIONS WITH NUMERICAL ORBITALS .2. METHODS TO REDUCE INTEGRATION AND TRUNCATION ERROR

被引：22

作者：

ALEXANDER, SA

COLDWELL, RL

MONKHORST, HJ

机构：

来源：

JOURNAL OF COMPUTATIONAL PHYSICS | 1988年 / 76卷 / 02期

关键词：

D O I：

10.1016/0021-9991(88)90143-X

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

引用

页码：263 / 280

页数：18

共 27 条

[1] POLYATOMIC SCF CALCULATIONS WITH NUMERICAL ORBITALS .1. INTRODUCTION AND COMPUTATIONAL EXPERIMENTS ON THE CYBER-205 [J].

ALEXANDER, SA ;

MONKHORST, HJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, 32 (03) :361-375

[2]

BERTHIER G, 1985, J MOL STRUC-THEOCHEM, V120, P343

[3] HIGH-DENSITY NUCLEON LOCALIZATION [J].

COLDWELL, RL .

PHYSICAL REVIEW D, 1972, 5 (06) :1273-&

[4] BASIS SET SELECTION FOR MOLECULAR CALCULATIONS [J].

DAVIDSON, ER ;

FELLER, D .

CHEMICAL REVIEWS, 1986, 86 (04) :681-696

[5] ACCURATE HARTREE-FOCK WAVE-FUNCTIONS WITHOUT EXPONENT OPTIMIZATION [J].

DAVIS, CL ;

JENSEN, HJA ;

MONKHORST, HJ .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (02) :840-855

[6]

DEFRANCESCHI M, 1984, CR ACAD SCI II, V299, P9

[7] NUMERICAL-SOLUTION OF HARTREE-FOCK EQUATIONS FOR A POLYATOMIC MOLECULE - LINEAR H-3 IN MOMENTUM SPACE [J].

DEFRANCESCHI, M ;

SUARD, M ;

BERTHIER, G .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (05) :863-867

[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[9]

Fischer C. Froese, 1977, HARTREE FOCK METHOD

[10] EFFICIENT COMPUTATION OF COMPLEX ERROR FUNCTION [J].

GAUTSCHI, W .

SIAM JOURNAL ON NUMERICAL ANALYSIS, 1970, 7 (01) :187-&

← 1 2 3 →