SOME REMARKS ON THE USE OF THE 3-TERM RECURRENCE METHOD IN THE CONFIGURATION-INTERACTION EIGENVALUE PROBLEM

被引：11

作者：

BOFILL, JM ^{[1
]}

ANGLADA, JM ^{[1
]}

机构：

[1] CSIC,CTR INVEST & DESENVOLUPAMENT,E-08034 BARCELONA,SPAIN

来源：

CHEMICAL PHYSICS | 1994年 / 183卷 / 01期

关键词：

D O I：

10.1016/0301-0104(94)00057-3

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：

Some comments and improvements of the Lanczos-type method proposed recently by van Lenthe and Pulay are made. It is concluded that this algorithm is very efficient computationally. Its generalization to excited states, without the use of projection techniques, is also considered. Some numerical examples are given.

引用

页码：19 / 26

页数：8

共 27 条

[1]

ANGLADA JM, FULL CI PROGRAM

[2] FULL CL BENCHMARK CALCULATIONS FOR SEVERAL STATES OF THE SAME SYMMETRY [J].

BAUSCHLICHER, CW ;

TAYLOR, PR .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (05) :2844-2848

[3] THE UNRESTRICTED NATURAL ORBITAL-COMPLETE ACTIVE SPACE (UNO-CAS) METHOD - AN INEXPENSIVE ALTERNATIVE TO THE COMPLETE ACTIVE SPACE-SELF-CONSISTENT-FIELD (CAS-SCF) METHOD [J].

BOFILL, JM ;

PULAY, P .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (07) :3637-3646

[4] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[5]

BUENKER RJ, 1983, NEW HORIZONS QUANTUM, P183

[6] SUPER-MATRIX METHODS [J].

DAVIDSON, ER .

COMPUTER PHYSICS COMMUNICATIONS, 1989, 53 (1-3) :49-60

[7] ITERATIVE CALCULATION OF A FEW OF LOWEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF LARGE REAL-SYMMETRIC MATRICES [J].

DAVIDSON, ER .

JOURNAL OF COMPUTATIONAL PHYSICS, 1975, 17 (01) :87-94

[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]

DURAND E, 1972, SOLUTIONS NUMERIQUES, V2

[10]

Hestenes M.R., 1980, CONJUGATE DIRECTION

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