A SPACE-SAVING MODIFICATION OF DAVIDSON EIGENVECTOR ALGORITHM

被引:37
作者
VANLENTHE, JH [1 ]
PULAY, P [1 ]
机构
[1] UNIV ARKANSAS,DEPT CHEM,FAYETTEVILLE,AR 72701
关键词
D O I
10.1002/jcc.540111008
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A modification of Davidson's eigenvalue algorithm, based on the conjugate gradient method, is described. This method needs storage only for a few vectors (five to seven, depending on the implementation), making it practical for very large problems where disk storage is the limiting factor, without the necessity of restarting or discarding some expansion vectors. The convergence characteristics of the modified method are essentially identical with those of the original Davidson method if all expansion vectors are retained in the latter. Copyright © 1990 John Wiley & Sons, Inc.
引用
收藏
页码:1164 / 1168
页数:5
相关论文
共 34 条
[1]   REDUCED PARTITIONING PROCEDURE IN CONFIGURATION INTERACTION STUDIES .1. GROUND-STATES [J].
BARTLETT, RJ ;
BRANDAS, EJ .
JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) :5467-+
[2]   FULL CI BENCHMARK CALCULATIONS ON CH3 [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (10) :5600-5602
[3]   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
[4]   BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON HF AND NH2 [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
TAYLOR, PR ;
HANDY, NC ;
KNOWLES, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (03) :1469-1474
[5]   FULL CL STUDIES OF THE COLLINEAR TRANSITION-STATE FOR THE REACTION F+H-2-]HF+H [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :858-861
[6]   A FULL CL TREATMENT OF THE 1A1, 1B1, AND 3B1 STATES OF SIH2 [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (03) :1420-1424
[7]   A FULL CL TREATMENT OF THE 1A1-3B1 SEPARATION IN METHYLENE [J].
BAUSCHLICHER, CW ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (11) :6510-6512
[9]   VARIATION-PERTURBATION EXPANSIONS AND PADE APPROXIMANTS TO ENERGY [J].
BRANDAS, E ;
GOSCINSKI, O .
PHYSICAL REVIEW A-GENERAL PHYSICS, 1970, 1 (03) :552-+
[10]   STABLE METHODS FOR ACHIEVING MCSCF CONVERGENCE [J].
CAMP, RN ;
KING, HF .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (06) :3056-3067