AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: Syed Tarique Moin (tarisyed_at_yahoo.com)
Date: Thu Jan 10 2008 - 00:36:05 CST

Hello,

The input are as follow

#p b3lyp/6-31G*/GEN geom=allcheck guess=(read,only)
pop=(minimal,mk,readradii) iop(6/33=2,6/41=10,6/42=17)
scf=tight

 Cu 2.0

But the following output and the job crashes.

----------------------------------------------------------------------
 1/29=7,38=1/1;
 2/40=1/2;
 3/5=8,6=6,7=1,11=9,25=1,30=1/1,2;
 4/5=1/1;
 6/7=2,8=2,9=2,10=2,11=2,12=2,15=8,20=101/1,2;
 99/5=2/99;
 Unrecognized post-SCF IPrc10 in PutPrc.
 Error termination via Lnk1e in /usr/local/g98/l1.exe.
 Job cpu time: 0 days 0 hours 0 minutes 0.1
seconds.

Thanks in advance

--- FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:
>
> > I want to calculate RESP charge of copper+2
> > coordinated with three histidine residues.
> >
> > I have optimized it but now i want to calculate
> single
> > point calculation using b3lyp/cc-pVTZ but
> following
> > error occurs!
> > Standard basis: CC-pVTZ (5D, 7F)
> > Atomic number out of range in ccpVTZ
>
> Cu does not exist in cc-pVTZ.
> Pick up a basis for Cu in
> https://bse.pnl.gov/bse/portal
> Use the "b3lyp/Gen" keyword in the Gaussian input
> providing the Cu
> Basis found.
>
> regards, Francois
>
>
>
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