WHY DOES THE AITKEN EXTRAPOLATION OFTEN HELP TO ATTAIN CONVERGENCE IN SELF-CONSISTENT FIELD CALCULATIONS

被引：10

作者：

CIOSLOWSKI, J

机构：

来源：

关键词：

D O I：

10.1063/1.455109

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：2126 / 2127

页数：2

共 9 条

[1] AN UNCONVENTIONAL SCF METHOD FOR CALCULATIONS ON LARGE MOLECULES [J].

CREMER, D ;

GAUSS, J .

[2]

DUPUIS M, 1977, QCPE, V11, P336

[3]

DUPUIS M, 1977, QCPE, V11, P338

[4]

Hartree D. R., 1957, CALCULATION ATOMIC S, P87

[5] CONVERGENCE DIFFICULTIES IN ITERATIVE HARTREE-FOCK PROCEDURE [J].

KOUTECKY, J ;

BONACIC, V .

[6]

RALSTON A, 1978, 1ST COURSE NUMERICAL, P358

[7]

Roothaan C., 1963, METHODS COMPUTATIONA, V2, P47

STANTON, RE .

[9]

STEWART JJ, QCPE PUBL, V455