Dear Gustaf
My two cents,
> Exploring the ever ending alternatives regarding generation RESP
> charges I found a number of things peculiar and I though I’d ask.
>
> I suppose that the 41/42 are not set in stone and can be changed?
You can left IOp(6/41=10,6/42=17) but in expense of coarse grain esp
grading calculation (defaults are 4 layers and 1 point charge by unit
area by layer, respectively)
> However, I cannot find the documentation for 6/33=2, as it reads “do
> not change” I assume it is important though is this still applicable
> or has this changed?
6/33=2 is deprecated from G03.
> As I am unable to figure out how to actually get this file written,
> this might be a good think. Assuming that this would work, "using
Try some like the follow:
%NProcShared="NUMBER PROCESSES"
%mem="AMOUNT MEMORY"MB
%chk="PATH TO SAVE CHK FILE"
#p HF/6-31G* SCF=Tight Pop=MK IOp(6/50=1)
[empty line]
"SOME TITLE"
[empty line]
"CHARGE" "MULTIPLICITY"
"ATOM" "X" "Y" "Z"
"..."
[empty line]
"NAME OF ESP FOR ANTECHAMBER".gesp
[empty line]
Greeting,
Hector
--
--------------------------------------
Dr. Hector A. Baldoni
Profesor Titular (FQByF-UNSL)
Investigador Adjunto (IMASL-CONICET)
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917 (D5700BWS)
San Luis - Argentina
hbaldoni at unsl dot edu dot ar
Tel.:+54-(0)266-4520300 ext. 6157
--------------------------------------
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Received on Wed Apr 28 2021 - 06:00:03 PDT
