VMD-L Mailing List

From: Javaria Ahmad (javariaahmad_at_gmail.com)
Date: Tue Feb 20 2007 - 06:35:52 CST

Hi

It is regarding paratool option for setting up QM singly point calculation.

(I am using paratool on windows system and using gaussian on a unix system
at remote location)

When I set up an single point calculation from paratool, it requires me to
provide .chk file (which i suppose is from the geometry optimization of same
base molecule) (I have that .chk file on unix environment)
When I provide the .chk file to paratool and generate a .com file , it
generates a new .chk file. (that is on my windows system)

My question is which chk file is then used during gaussian single point
calculation. Or both of them need to be there in the working directory (at
unix system) for the gaussian calculation? and what is their format? does
.chk file need conversion for use on windows (when generated on unix and
transfered to windows) and for use on unix (when genertaed by paratool on
windows)?

I am asking this question because I a getting an error while executing
single point calculation on gaussian which is;
Error termination in NtrErr:
 NtrErr Called from FileIO.

I am suspecting it is because guassian is unable to read a file.

Regards,
Javaria