[molpro-user] Rearranging Orbitals
kipeters at wsu.edu
Fri Jun 23 17:44:13 BST 2006
yes, the easiest is the "rotate" directive. For example, to switch
orbitals 5 and 6 in
This directive can appear anywhere after a start or orbital command
in either hf, multi, ci, etc.
On Jun 22, 2006, at 7:14 PM, Brian Vest wrote:
> Dear Molpro users:
> Is there a way to reorder occupied and virtual orbitals (similar to
> guess=alter keyword in Gaussian) in my initial guess?
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