Hotel Universal, Livorno (ITALY)

August 23-25 2017

Fork me on GitLab

Twenty Years of Coding the Polarizable Continuum Model

Giovanni Scalmani
(Gaussian, Inc., 340 Quinnipiac St Bldg 40, Wallingford, CT 06492 - USA)

The Polarizable Continuum Model (PCM) has a long history that began in 1981
with the Miertus-Scrocco-Tomasi paper. That history continues today as PCM is
still an active research topic in many academic institutions, an important
feature being developed in commercial quantum chemistry (QC) software, and a
useful tool for a large number of researcher from the many different fields of
chemistry. One of the reasons behind the adoption of PCM outside of a small
group of specialists and developers is certainly its availability within the
most widely used QC software packages. In this contribution, we look back about
twenty years, and we discuss how developments in the theory, and changes in the
design of the code have each played their respective role, aiming at an
accurate, robust and efficient implementation of PCM. We also describe how the
same principles can be applied in the near future, to recent developments in
the theory, with particular focus on domain decomposition approaches,
QM/(polarizable)MM/PCM multilayer methods, and better definitions of the
solute-solvent interface.

WATOC satellite meeting
WATOC2017 Logo

Sponsored by
MolSSI Logo

July 6, 2017
Powered by Hakyll