Subject: CCL:Thanks & Summary Re:CCL:to the GAMESS users

From: "albena" <albena:at:shu-bg.net>
Date: Thu, 4 Sep 2003 12:52:12 +0300

Thanks to Paul Day and Alex Granovsky.

Summary:

Question:
When I do HESSIAN job on already optimized geometry I need at least 6 days in order to finish calculations. Unfortunately, it is quite rare to have this time (because of many reasons) so my calculations are often interrupted. Is there any possibility to accelerate calculations (without changing hardware resources), to punch any information within the working (interrupted!) files at the next job or to calculate on some shared server? 

Answers:

> When you do a numerical Hessian in GAMESS, it punches the gradient
> components from each step into the .irc file in a $VIB group.  Include
> these in the input for your restart job, as well as the $VEC from the .dat
> file (setting guess=moread in $guess and norb to the number of orbitals in
> the $VEC group) and the Hessian job will restart from where it left off.
> 
> Paul
> 

> Dear Albena,
> 
> you can use the $vib group punched in the ircdata file to restart numerical >hessian jobs.
> 
> Best regards,
> Alex Granovsky

Albena Patleeva
University of Shumen
Shumen, Bulgaria, Universitetska 115
Email: a.patleeva:at:shu-bg.net