AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Jan 10 2008 - 01:39:01 CST

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu