[molpro-user] Computing higher roots in MRCI

Jaffe, Richard L. (ARC-TSN) richard.jaffe at nasa.gov
Fri Apr 10 20:12:28 BST 2009

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?


Richard Jaffe

More information about the Molpro-user mailing list