I have no clue what RESPA stands for and can't find anything online about it either.
I guess you want to tell ESP to give an atom a minimum or maximum charge. This is not available in NWChem's ESP module. You probably could write the code yourself, modifying ESP.
Bert
[QUOTE=P99 Oct 8th 5:02 pm]I would not want to fix the charges exactly, but to use RESPA.
Quote:Bert Oct 8th 9:31 amThe options in constrains (just above restraints in the documentation) should be able to allow you to do what you want I believe.
Bert |