[molpro-user] {SPAM}? Unknown directive OPRD for MATROP?
Seth Olsen
s.olsen1 at uq.edu.au
Thu Jun 14 08:23:11 BST 2007
Hi Molpro-Users,
Attached please find the output (with input echoed) from a job which
attempts to implement the improved virtual orbital CAS-CI scheme
described in (Potts et al., J. Chem Phys.,114,pp.2592-2600). I have run
into a problem that I can't solve because the OPRD directive listed in
47.12 of the manual (under MATROP) is not recognized! Has the directive
changed or have I screwed up the syntax in some way? It's going to be
hard to form the right projectors to do the job without OPRD, I fear.
By the way, this is definitely a work in progress, so if you've any
other suggestions, they're welcome. I'd eventually like to modularize
the whole thing into a PROC to deploy at will. All suggestions welcome.
Cheers,
Seth
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