Thursday, March 14, 2013

Paper in progress: Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

Here's a paper by +Casper Steinmann+Anders Steen Christensen, etc we're getting ready to submit.  It's not quite done yet so any suggestions that you leave in the comments actually have a chance to be incorporated (you may even watch it happen in real time!).

Here's the abstract:
An interface between semiempirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al. (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.

Post a Comment