AMBER Archive (2008)

Subject: Re: AMBER: antechamber generated input for gaussian error

From: Junmei Wang (junmwang_at_gmail.com)
Date: Wed Jul 23 2008 - 10:29:21 CDT

Hi, John
After examined your molecule, I found there are two hydrogen atoms missing,
which should be attached to C3. I think this is the reason the gaussian
produced failed.

Best

Junmei

On Sat, Jul 19, 2008 at 7:53 PM, Grange Hermitage <ghermitage_at_gmail.com>
wrote:

> Hi all,
>
> antechamber -fi mol2 -fo gzmat -i chu.mol2 -o chu.gau
>
> in either antechamber-1.27 or AmberTools1.1 when gaussian invoked on
> chu.gau:
>
> g03 chu.gau
> gives an error:
>
> Error on Z-matrix card number 4
> reference made to an undefined center.
> Z-matrix conversion failed in ZToCFu.
> Error termination via Lnk1e in /opt/shared/gaussian/G03/g03/g03/l101.exe at
> Sun Jul 20 09:44:45 2008.
>
> All files including full output are in the attached gaussian.tar.gz
>
> What is going wrong here and how to fix it?
>
> Cheers,
> John.
>

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