HIGHLIGHTS
- who: Luiz Augusto Carvalho Malbouisson and colleagues from the Instituto Física, Universidade Federal da Bahia, Salvador, Brazil have published the research: Optimization of Geometry at Hartree-Fock level Using the Generalized Simulated Annealing, in the Journal: (JOURNAL)
- how: The method presented in this work is also based on the GSA algorithm and it is used to determine the absolute minimum and optimum geometry at the Hartree-Fock (HF) level. To verify the accuracy of the calculations the RHFg and UHFg results were compared with those obtained by the standard gradient RHF/UHF geometry calculation . . .
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