Geometry optimization using generalized, chemically meaningful constraints

被引：88
作者：
Budzelaar, Peter H. M. [1 ]
机构：
[1] Univ Manitoba, Dept Chem, Winnipeg, MB R3T 2N2, Canada
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 2007年 / 28卷 / 13期
基金：
英国工程与自然科学研究理事会;
关键词：
geometry optimization; constraints; projection; lagrangian;
D O I：
10.1002/jcc.20740
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
An external geometry optimizer (BOptimize) is described that can be used together with a number of existing quantum-chemical codes (Gaussian, Gamess-UK, Turbomole, ADF, Orca, Priroda, Spartan-PM3, Mopac) and allows flexible and general constrained optimizations. Some details of the implementation are discussed, and examples are provided of constrained optimizations that would be difficult or impossible to perform with existing optimizers. (c) 2007 Wiley Periodicals, Inc.
引用
收藏
页码：2226 / 2236
页数：11
相关论文
共 75 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]   VARIATIONAL-METHODS FOR NON-LINEAR LEAST-SQUARES [J].
ALBAALI, M ;
FLETCHER, R .
JOURNAL OF THE OPERATIONAL RESEARCH SOCIETY, 1985, 36 (05) :405-421
[3]  
Anglada JM, 2001, J COMPUT CHEM, V22, P387, DOI 10.1002/1096-987X(200103)22:4<387::AID-JCC1010>3.0.CO
[4]  
2-R
[5]  
Anglada JM, 1997, J COMPUT CHEM, V18, P992, DOI 10.1002/(SICI)1096-987X(199706)18:8<992::AID-JCC3>3.0.CO
[6]  
2-L
[7]  
[Anonymous], SPARTAN 02
[8]   A combined method for determining reaction paths, minima, and transition state geometries [J].
Ayala, PY ;
Schlegel, HB .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (02) :375-384
[9]   Between the internuclear distances and force constants of molecules and its application to polyatomic molecules [J].
Badger, RM .
JOURNAL OF CHEMICAL PHYSICS, 1935, 3 (11) :710-714
[10]   AN ALGORITHM FOR THE LOCATION OF TRANSITION-STATES [J].
BAKER, J .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) :385-395
12345678