[molpro-user] Computing higher roots in MRCI
Kirk Peterson
kipeters at wsu.edu
Sat Apr 11 16:36:34 BST 2009
Richard,
I agree that what you did should have worked. You could also try the
following:
state,6;accu,1,1,1;accu,2,1,1;accu,3,1,1;accu,4,1,1;accu,5,1,1;
That will still use 6 reference states for the pairs but roots 1-5
will not be converged at all. The time per
iteration will probably be the same as before, but perhaps it will
converge faster.
best regards,
Kirk
On Apr 10, 2009, at 12:12 PM, Jaffe, Richard L. (ARC-TSN) wrote:
> I am interested in computing the 6th root of B2 symmetry in non-
> linear C3. I
> can determine the first 6 roots, but I am trying to reduce
> computational
> cost by obtaining accurate solution only for the 6th root. I tried
> using the
> refstate parameter (state,6;refstate,1,6;) as recommended in the
> user's
> manual, but that seemed to be identical to computing all 6 roots (all
> categories of # of cfs and all 6 eigenvalues were the same as in the
> full 6
> root calculation and the total cpu time per iteration was the same).
> Any
> other suggestions as to how I might go after only the single root?
>
> Thanks,
>
> Richard Jaffe
>
>
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