[molpro-user] Can I specify point charges in the QM calculation?
david.cerutti at schrodinger.com
Tue Feb 3 19:18:35 GMT 2015
Can anyone tell me how to specify point charges that will affect the
wavefunction in a QM calculation? For instance, I would like to specify
ions as point charges near the surface of a polarizable molecule, and
compute the wavefunction of that molecule in the context of those external
charges. My goal is really to have several thousand point charges arranged
in shells near the surface (say, 2 to 6 Angstroms) which replicate the
electrostatic field due to a bath of explicit water molecules.
Not interested in COSMO or other continuum solvents for this purpose (but
thank you if you were going to suggest that).
I know very well how Ewald and counterions can be a big part of the
electrostatic field I need to compute. I've got a solid method for dealing
with these issues; just need to know how to specify point charges that the
QM calculation will understand.
Thanks for your help!
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