AMBER Archive (2004)

Subject: Re: AMBER: ESPGEN problems to read G03 output files

From: Jiten (jiten_at_postech.ac.kr)
Date: Wed Nov 03 2004 - 02:33:04 CST

Hello

Your Gaussian output shows that it doesn't include the ESP informations.
Please recalculate by using

#p sp b3lyp/cc-PVTZ 5d pop=MK IOp(6/33=2, 6/41=10, 6/42=14)
SCRF=(PCM, Read)

Make sure that EPS=4.0

Use the optimized geometry at b3lyp/6-31G* level of calculation.

I believe b3lyp/cc-pvqz is not that impotant. cc-PVTZ is well and good.

I hope it help,

Jiten

----- Original Message -----
From: "Hernán Alonso" <hernan.alonso_at_anu.edu.au>
To: <amber_at_scripps.edu>
Sent: Wednesday, November 03, 2004 4:03 PM
Subject: AMBER: ESPGEN problems to read G03 output files

> Hi there,
>
> I am new to Amber and I've been trying to set up a topology file for an
> organic molecule. I have done some QM calculations with gaussian to
> obtain the ESP point charges. After getting the gaussian output file I
> tried to extract the EPS charges using ESPGEN, unfortunately the
> program doesn't seem to work, it just does not generate nothing nor it
> gives any errors.
>
> Has anyone found this problems before?
>
> Can ESPGEN handle any G03 output?
>
> gaussian03 imput:
> # b3lyp/cc-pvqz scrf=(iefpcm,read) guess=read geom=checkpoint Pop=MK
>
> If there could be a problem with the format of the gaussian output
> file, how could I re-format it so that it is recognized by ESPGEN.
>
> I'm sending the g03 output file as an attachment.
>
> Thanks 1000,
>
> Hernan
>
>

--------------------------------------------------------------------------------

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Hernán Alonso
PhD student
Computational Proteomics Group
The John Curtin School of Medical Research
Building 54
The Australian National University
Canberra ACT 0200 Australia

T: +61 2 6125 8302
F: +61 2 6125 0415
M: 0431 254 405
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