Disabling the use of symmetry.
seth carlton olsen
solsen at students.uiuc.edu
Mon Dec 6 23:51:43 GMT 1999
I have been unable to disable the use of symmetry in several
calculations I have been performing. I have used the 'nosym' command in a
manner identical to the way it was used in other calculations that worked
(in which output stated that symmetry had been disabled). I cannot find
any difference in the form of the geometry input for these cases, and I am
wondering if there are conditions under which one is not allowed to
disable the use of symmetry by the program. For instance, is there a
maximum molecular size for which symmetry can be disabled?
Part of the motivation for this letter is that I am trying to
use molpro to reproduce results that I have calculated with other quantum
chemistry programs that I have used in the past. Until recently, molpro
was effectively reproducing the results, but has since started giving me
very strange results. I believe the problem is due to the way that molpro
treats symmetry.
Seth
More information about the Molpro-user
mailing list