[molpro-user] Untransformed CI vector from Multi with dont, orbital

Will Glover will_glover at yahoo.com
Thu Jun 24 19:43:31 BST 2010

Hi all,
I am running a CASCI calculation on a cation using Multi with the "dont,orbital" directive.  The starting orbitals are from a CASSCF calculation on the parent neutral molecule.  Even with dont,orbital, the cation orbitals that are returned by Multi are different to the neutral's orbitals, because they are transformed to diagonalize cation's density matrix, and the printed CI vectors are therefore appropriate for this different orbital set.
Is there a way to print out the CI vectors of the cation appropriate for the untransformed neutral orbitals?

Using FCI in place of Multi offers a less than satisfying solution as it occasionally misses states.

Many thanks in advance,
Will Glover
Postdoctoral Scholar
Stanford University


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