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On the ab initio geometry optimization of molecular solutes

✍ Scribed by Rosanna Bonaccorsi; Roberto Cammi; Jacopo Tomasi

Publisher: John Wiley and Sons
Year: 1991
Tongue: English
Weight: 917 KB
Volume: 12
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540120304

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

We present several variants of methods for the automatic search of optimum geometries of solutes via ab initio SCF procedures. The physical meaning of geometry optimization in solution is discussed. Advantages and disadvantages of the different variants are shown making use of calculations on the HF dimer with different basis sets, supplemented by information on the computational times. Suggestions for the most convenient strategies (which in part depend on the nature of the solute) are also done.

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