program-problem. SOS! Please!

Alexandrova Alexandrova at cc.usu.edu
Sat Mar 23 20:04:31 GMT 2002


Hello!
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 
experiment.
This is an input file for B5 (uncharged) for the symmetry C2v and 
spectroscopic state 2B2.  
***,B5
memory,60,m
gprint,basis,orbitals,civector,pairs
geometry={angstrom;
z-matrix}
parameters from z-matrix
basis=...
rohf;open,1.b2;closed,7,1,4,0;wf,25,3,1;
multi;occ,9,2,6,1;closed,6,0,3,0;core,3,0,2,0;wf,25,3,1;maxiter,300;
ci;occ,9,2,6,1;closed,6,0,3,0;core,3,0,2,0;wf,25,3,1;

Initial configuration for B5- (closed shell) is:
occupied: a1,b2,a1,b2,a1,a1,b2,a1,a1,b1,b2,a1,b2
virtual: a2,a1,b1,b2,b1,a2,a1...

Thank you very much for your pation.
Sincerely.
Dr. Boldyrev's Lab 
Utah State University





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