Hi
> Also, can anyone, give a more explicit wa to use Gaussian to calculate
> charges? Is there a special option that one needs to include in the
> gaussian calculation?
when you use antechamber to generate the gaussian input file, you will get
a job file that includes all necessary parameters for a subsequent RESP
calculation. check for the 'opt' keyword to see if gaussian is asked to do
an optimization first.
Likewise,for the AM1-BCC calculation, you can tell antechamber to keep
intermediate files, so you can check the sqm input for details of the
optimization procedure.
Thomas
Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Mar 14 2013 - 10:00:03 PDT
