PC GAMESS-related discussion club

PCM model

Pedro Silva
pedros@ufp.pt

Current Gamess-US documentation states that prior to Oct. 2000 D-PCM was the only PCM model in the program. I assume that since PcGamess branched from Gamess-US before that time, D-PCM is also the only PCM model there, too. According to

Barone V, Improta R, Rega N
Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach
THEORETICAL CHEMISTRY ACCOUNTS 111 (2-6): 237-245 MAR 2004


C-PCM is far superior to D-PCM (unless compensation schemes for escaped charges are incorporated in D-PCM). PcGamess output tells me that escaped charge effects are taken into account, but no details are given. What is the compensation scheme used?



Thank you very much!
Pedro S.

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