AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: Syed Tarique Moin (tarisyed_at_yahoo.com)
Date: Thu Jan 10 2008 - 03:15:15 CST

Hi,
FyD

We don't have! g03

With best regards

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

> Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:
>
> > 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.
>
> Did you try g03 instead of g98 ?
>
> regards, Francois
>
>
> > --- 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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