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PCM noneq model for ionized state

Vladislav Kochetov requested to merge pcmcharge into master

Here the following problem is addressed: calculations within nonequilibrium PCM model are supposed to be performed only if excited state has the same charge as the ground state. To study the process of ionization (in sudden approximation, of course), one can also think of using the noneq PCM as a cheap solution, however, the usual procedure is broken in this case since the PCM code does absolutely new initiation if charge of the excited state is different, and some of the arrays of the reaction field got inconsistent. The quick solution I found here is to trick the program and start initiation of PCM in the excited state with fake charge equal to one of the ground state. Probably there is more correct way to do it. I really appreciate if you could have a look at that and, if possible, propose better solution.

  • Documentation updated or not needed.
  • Test created or not needed.
Edited by Vladislav Kochetov

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