A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure.
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution / Pomelli, Cs; Tomasi, J; Cammi, Roberto. - In: JOURNAL OF COMPUTATIONAL CHEMISTRY. - ISSN 0192-8651. - 22:(2001), pp. 1262-1272. [10.1002/jcc.1083]
A symmetry adapted tessellation of the GEPOL surface: Applications to molecular properties in solution
CAMMI, Roberto
2001-01-01
Abstract
A procedure to partition the GEPOL molecular surface into tesserae that respects the molecular symmetry constraints is presented. Using this method it is possible to build a solvent reaction field for the Polarizable Continuum Model with the same symmetry of the nuclear potential. Several applications are reported and discussed to evaluate the performance of this new procedure.File in questo prodotto:
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