Firefly and PC GAMESS-related discussion club



Learn how to ask questions correctly

relaxed surface scan, problem with coordinates

Slava
svkohut@yahoo.com

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.

[ This message was edited on Tue Sep 21 '10 at 3:21pm by the author ]

[ Previous ] [ Next ] [ Index ]           Tue Sep 21 '10 3:21pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1103 times