[molpro-user] RASSCF: ?PROGRAMMING ERROR: UNKNOWN PARAMETER THRPSP IN INPUT SET THRESH FOR PROGRAM MULTI

[Dr Seth OLSEN]

Hi Molpro-Users,

I worked out the problems that I was having with RASSCF.  To fix this
issue, I placed all restrict cards before the first WF card, which then
means they apply globally.  Apparently, since I was doing a 2-state
averaged calculation, it may be that (even though no symmetry is used),
the configuration restrictions were only applied to a given state of the
states under investigation.  Anyway, it works now, and I performed a
RASSCF(8(mxhole=2),2,4(mxparticle=2)) calculation with no problem. 
However, I soon decided that I wanted to try something bigger, to see if
I really could correlate the entire valence pi space of my system (with
one hole orbital for every particle orbital).  

Thus I tried a RASSCF(9(mxhole=2),2,9(mxparticle=2)) calculation on the
same system.  This entailed setting mxshel=25 in cconf &cconf1 (in
common) and mrslr=25 in cref - though this may not have been the minimum
possible value for these parameters to perform this calculation).  The
redundancy check etc went fine, but suddenly it ended with this error:
 
ITER. MIC  NCI  NEG     ENERGY(VAR)     ENERGY(PROJ)   ENERGY CHANGE   
 GRAD(0)  GRAD(ORB)   GRAD(CI)  STEP       TIME
 
?PROGRAMMING ERROR: UNKNOWN PARAMETER THRPSP IN INPUT SET THRESH FOR
PROGRAM MULTI
 
 KNOWN PARAMETERS:
 ? Error
 ? Unknown parameter
 ? The problem occurs in get_inpf
 
 ERROR EXIT
 CURRENT STACK:      MAIN


What went wrong?  Is there another parameter that I need to set in
common & recompile?  What does this parameter signify?  

Cheers,

Seth
 

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Dr Seth Olsen, PhD
Postdoctoral Fellow, Computational Systems Biology Group
Centre for Computational Molecular Science
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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