Physics NotePublished
Geometry Optimization and Conformational Analysis through Generalized Simulated Annealing
K. C. Mundim; C. Tsallis
1994
Publication details
- Authors
- K. C. Mundim; C. Tsallis
- Type
- Physics Note
- Status
- Published
- Publication date
- 1994
- Description
- 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 <math> CH_{3} -R\,\!</math> <math>(C_{2}H_{6}, CH_{3}COH, CH_{3}0H)\,\!</math>,<math> H_{2}X_{2}\,\!</math><math>(H_{2}0_{2}, H_{2}S_{2})\,\!</math>,<math> X_{2}Y_{4}\,\!</math> <math>(N_{2} H_{4}, P_{2} H_{4}, N_{2}F_{4})\,\!</math> as well as for double bond <math>(C_{2}H_{4}\,\!</math> and <math>CH_{2}NH)\,\!</math>.
- Year
- 1994
- Number
- CBPF-NF-041/94
- Linked to a thesis
- No
- Linked to a grant
- No