Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Vladimir A. Mironov
vladimir.a.mironov@gmail.com

$ZMAT dlc=.t. auto=.t. $END


You can find an examples of input files for PES relaxed scan here:
http://classic.chem.msu.su/gran/gamess/firefly_dlc_scans.rarhttp://classic.chem.msu.su/gran/gamess/firefly_dlc_scans.rar

Here is a documentation:
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htmhttp://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C34df668afbHW-7292-202+00.htm


On Tue Sep 21 '10 3:21pm, Slava wrote
-------------------------------------
>Hello!
>I have a problem while performing a relaxed surface scan. I want to obtain a barrier to rotation of butyl top. To do this, I have to freeze corresponding bond length in the array of internal coordinates and assign a torsion angle to  be scaned. I considered various options for the set of internals but every time a following message appears:
>THE DETERMINANT OF THE G MATRIX IS xxx

>THE DETERMINANT OF THE G MATRIX IS xxx
>SIZE OF DETERMINANT SUGGESTS A SINGULAR G MATRIX.
>BOMBING.  CHECK YOUR COORDINATES
>I understand that my coordinates are likely to form linear combinations. What are the general rules to avoid such error? Does the easiest way(without assigning the whole set of internals,but only the one that's scaned and other being generated automatically) of performing RSS task exist? Please, clarify the problem.

>Regards,
>Sviataslau V. Kohut

>P.S.Forgot to mention that I'm a beginner at computing with Firefly. Please, post useful links if the question under consideration has already been discussed.
>