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 Introduction

Geometry Optimization and Conformational Analysis through Generalized Simulated Annealing

Kleber C. MUNDIM

Instituto de Química, UnB, Caixa Postal 4478

Brasília, DF, 70904-970, Brasil

 

Constantino TSALLIS

Centro Brasileiro de Pesquisas Físicas Rua Xavier Sigaud, 150

22290-180 - Rio de Janeiro - RJ, Brazil

Abstract:

On statistical-mechanical grounds, a stochastic optimization technique ( Generalized Simulated Annealing) has been recently proposed which contains both Simulated Annealing (Kirkpatrick et al 1983) and Fast Simulated Annealing (Szu 1986) as particular cases. This technique can be faster than both in detecting global (and also local) minima. Its utility in quantum chemistry is here illustrated, through the use of a semi-empirical quantum method, on molecules of the series CH  R (C  H  , CH  COH, CH  OH) , H  X  (H  O  H  S  ), X  Y  (N  H  , P  H  , N  F  ), for double bonds (C  H  and CH  NH) and finally for H  O  .

Keywords: Generalized Simulated Annealing; Generalized Statistical Mechanics; Molecular Conformations; Geometry Optimization
 

• Introduction
• Generalized Simulated Annealing in Quantum Chemistry
• Applications
• 1-Dimensional case (D=1)
• 2-Dimensional case (D=2)
• Concluding Remarks
• References
• About this document ...