program-problem. SOS! Please!
Alexandrova at cc.usu.edu
Sat Mar 23 20:04:31 GMT 2002
Couldn't you please just check my input file. We make calculation in rhf,
multi and ci consequently for Boron cluster B5 (charg -1) and then try to gen
potentials of ionizations for remooving an electron from molecular orbitals of
each symmetry (making the same calculation for B5 (uncharged) with different
populations). Results in other calculations (in Gaussian) corresponded to an
experimental results. But our result in MOLPRO is absolutely out of the
This is an input file for B5 (uncharged) for the symmetry C2v and
spectroscopic state 2B2.
parameters from z-matrix
Initial configuration for B5- (closed shell) is:
Thank you very much for your pation.
Dr. Boldyrev's Lab
Utah State University
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