Not sure whether this can help but, in 2008 I worked with Cammi, Tomasi and Mennucci on this http://www.sciencedirect.com/science/article/pii/S0301010407005691 "Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure” Chemical Physics 344, Issue 1-2, 22, 2008 135-141 where employing a polarizable continuum model and implementing the analytic derivative of the quantic repulsion energy we gave a qualitative description of a single molecule confined in a “critical” condensed medium.
Vincenzo Verdolino, PhD Computer Science Department, Università della Svizzera italiana - ETH Via Giuseppe Buffi 13, Lugano 6900 Switzerland Phone: +41 58 666 48 11 Skype: vincenzo.verdolino e-mail: verdo...@chem.phys.ethz.ch <mailto:verdo...@chem.phys.ethz.ch> vincenzo.verdol...@gmail.com <mailto:vincenzo.verdol...@gmail.com> website: www.gpv-ar.com <http://www.gpv-ar.com/> > Il giorno 10 mar 2017, alle ore 10:08, Nicola Marzari > <nicola.marz...@epfl.ch> ha scritto: > > On 10/03/2017 09:50, Yedu Kondalu wrote: >> Dear Users/Experts, >> >> I studied crystalline solids under high pressure using Quatum >> espresso. Can some body suggest me to carry out the high pressure >> calculations for single molecules ? >> >> -- > > Well, it probably doesn't make much sense for a molecule, but > in the environ module (quantum-environment.org) there is a way to > switch on the electronic enthalpy described by Cococcioni et al. in > 2005 (it was used for nanoparticles under pressure). > > nicola > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
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