Re: AMBER: antechamber + mopac + MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED

From: David A. Case <case.scripps.edu>
Date: Sat, 7 Feb 2004 08:33:48 -0800

On Sat, Feb 07, 2004, Carsten Detering wrote:
>
> I tested Amber7 and Mopac5010mn on yet a different machine (Pentium 4
> Laptop with Fedora Core 1), and here the antechamber test also failed,
> but with a different error in the ANTECHAMBER_MUL.OUT file:
>
> MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED
> MAXIMUM ALLOWED = 80
>
> Any helpful suggestions on how to treat these two problems are
> gratefully acknowledged.
>

Check the SIZES.i file in your mopac source. Look especially to see what
values you have for MAXHEV and MAXLIT. You probably need to increase these
and re-compile.

...good luck...dac 

-- 
==================================================================
David A. Case                     |  e-mail:      case.scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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Received on Sat Feb 07 2004 - 16:53:00 PST
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