[molpro-user] A problem in the rotation of orbitals
ranazahdeh at hotmail.com
Tue Feb 14 08:40:33 GMT 2012
Dear MOLPRO users,
I face a problem in the convergence of the MCSCF wave function, so I'm trying to rotate two orbitals,
Wishing that this may help in the convergence of the MCSCF. Below is my input file, I tried to rotate the
orbital 59.2 (which is from the active space) with 48.2 (which is not from the active space), but when I
draw the orbitals with molden I found that the orbital's graph of 59.2 is not exchanged with the orbital's
graph of 48.2. Why this exchange didn't take place? is there a problem with my input file?
basis=vdz !define basis
ffir=0 !define bond distances
Note, the above input file is converged when I used the multi command as follows:
Will you please help me to know what the problem is?
Looking forward to hearing from you....
Thanks in advance,
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