Gaussian basis sets for atomic and molecular calculations obtained from stochastic optimization

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• 作者：Thiago Mello dos Reis^a ; Antô ; nio Canal Neto^b ; ^{antonio.canal@ufes.br} ; Mauro Cesar Martins Campos^c
• 关键词：Gaussian basis set ; Monte Carlo method ; Simulated annealing
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：133-139
• 全文大小：432 K
• 卷排序：1099

文摘

A stochastic methodology, reliable to generate Gaussian basis sets, is presented. A small Gaussian basis set is generated for use in correlated molecular calculations. The SA-ADZP energy results outperform, in average, the results from other basis sets.