Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

Journal of Computational Chemistry - Tập 24 Số 6 - Trang 669-681 - 2003
Maurizio Cossi1, Nadia Rega1, Giovanni Scalmani1, Vincenzo Barone1
1Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I‐80126 Napoli, Italy

Tóm tắt

AbstractThe conductor‐like solvation model, as developed in the framework of the polarizable continuum model (PCM), has been reformulated and newly implemented in order to compute energies, geometric structures, harmonic frequencies, and electronic properties in solution for any chemical system that can be studied in vacuo. Particular attention is devoted to large systems requiring suitable iterative algorithms to compute the solvation charges: the fast multipole method (FMM) has been extensively used to ensure a linear scaling of the computational times with the size of the solute. A number of test applications are presented to evaluate the performances of the method. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 669–681, 2003

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Journal of Computational Chemistry

Tập 24 Số 6

669-681

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