[molpro-user] reorder MOs
kipeters at wsu.edu
Mon Apr 9 18:04:11 BST 2007
You can use the rotate command in multi to reorder MO's , e.g.,
will switch the starting orbitals 10 and 12 in symmetry 1 (the angle
defaults to 90 degs). You can have as many of these directives as
On Apr 9, 2007, at 9:56 AM, Shireen Falah wrote:
> Dear Molpro users,
> Excuse me if you think my question is trivial. I want to reorder
> RHF orbitals so as to use them as an initial guess for MCSCF
> calculations. I wonder if this can be done using Molpro? I could
> not figure out how to do it.
> Any help or hints please?
> Thanks in advance.
> Best regards,
> Sherin Alfalah
> We won't tell. Get more on shows you hate to love
> (and love to hate): Yahoo! TV's Guilty Pleasures list.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user