Geometry optimization with PCM

feature-request
1

Hi Psi4 team,

I’m interested in running a geometry optimization in implicit solvent with implicit solvent (or really, just a high dielectric continuum). My aim is to compare different configurations of an acetic acid + 3 waters tetramer to see which would be favored in solution.

Combing through the manual, it appears that only energy calculations with SCF wavefunctions are available. Other software packages have this feature implemented - Gaussian, GAMESS, Turbomole (with COSMO). Would it be possible to implement this in Psi4?

2

@aurum Thanks for your interest in Psi4! Analytical molecular gradients for the PCM are high our (the PCMSolver developers’) wish list and we are working on it. Unfortunately I don’t have any estimate on when it will be available.