AMBER Archive (2006)

Subject: RE: AMBER: ab initio terminology query

From: Ilyas Yildirim (yildirim_at_pas.rochester.edu)
Date: Wed Nov 01 2006 - 14:38:58 CST

> 3. ESP charges for gas-phase should be calculated at the B3LYP/cc-pVTZ level
> of theory because this level (being more accurrate than HF/6-31G*) doesn't
> exagerate the dipole moment and hence better represents a non-polarizing
> gas-phase environment.

I am not sure if this statement is true. I assume that you mean by
ESP charge calculation as getting the ESP data points for the RESP
charge calculation (second phase of the RESP protocol). Tamar's Grp and
Cornell's paper (as fas as I understood) uses HF/6-31G* level of theory to
get the ESP data points, and these calculations are done in gas-phase. If
I am wrong, I will appreciate someone to correct me.

Best, 

-- 
  Ilyas Yildirim
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