On the automatic restricted-step rational-function-optimization method

被引：43

作者：

Besalú, E

Bofill, JM

机构：

[1] Univ Barcelona, Dept Quim Organ, E-08028 Barcelona, Catalunya, Spain

[2] Univ Girona, Dept Quim, E-17071 Girona, Catalunya, Spain

[3] Univ Girona, Inst Quim Computac, E-17071 Girona, Catalunya, Spain

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 1998年 / 100卷 / 5-6期

关键词：

rational function optimization method; molecular geometry optimization; transition state geometry optimization; restricted step algorithm; augmented Hessian algorithm;

D O I：

10.1007/s002140050387

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：

The rational function optimization algorithm is one of the widely used methods to search stationary points on surfaces. However, one of the drawbacks of this method is the step reduction procedure to deal with the overstepping problem. We present and comment on a method such that the step obtained from the solution of the rational function equations possesses the desired correct length. The analysis and discussion of the method is mainly centered on the location and optimization of transition states.

引用

页码：265 / 274

页数：10

共 27 条

[1] Anglada JM, 1997, INT J QUANTUM CHEM, V62, P153, DOI 10.1002/(SICI)1097-461X(1997)62:2<153::AID-QUA3>3.0.CO
[2] 2-V
[3] Baker J, 1996, J COMPUT CHEM, V17, P888, DOI 10.1002/(SICI)1096-987X(199605)17:7<888::AID-JCC12>3.0.CO
[4] 2-7
[5] SEARCH FOR STATIONARY-POINTS ON SURFACE
BANERJEE, A
ADAMS, N
SIMONS, J
SHEPARD, R
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1985, 89 (01) : 52 - 57
[6] A NEW EFFICIENT METHOD FOR LOCATING SADDLE POINTS
BELL, S
CRIGHTON, JS
FLETCHER, R
[J]. CHEMICAL PHYSICS LETTERS, 1981, 82 (01) : 122 - 126
[7] ANALYSIS OF THE UPDATED HESSIAN MATRICES FOR LOCATING TRANSITION STRUCTURES
BOFILL, JM
COMAJUAN, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (11) : 1326 - 1338
[8] An updated Hessian formula for optimizing transition structures which explicitly contains the potential structure of the desired transition vector
Bofill, JM
[J]. CHEMICAL PHYSICS LETTERS, 1996, 260 (3-4) : 359 - 364
[9] UPDATED HESSIAN MATRIX AND THE RESTRICTED STEP METHOD FOR LOCATING TRANSITION STRUCTURES
BOFILL, JM
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (01) : 1 - 11
[10] A QUASI-NEWTON ALGORITHM FOR 1ST-ORDER SADDLE-POINT LOCATION
CULOT, P
DIVE, G
NGUYEN, VH
GHUYSEN, JM
[J]. THEORETICA CHIMICA ACTA, 1992, 82 (3-4): : 189 - 205

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