[molpro-user] Continued RASSCF trouble

[Dr Seth OLSEN]

Hi Molpro-users,

I am still having trouble with the RESTRICT cards necessary to implement
RASSCF.  I have changed the input deck so that it should actually be
redundant, but still the calculation generates much higher excitations
that I am asking for out of (and into) spaces where there should be no
more that holes or 2 electrons.  What am I doing wrong.

My MCSCF input deck is this:

 mcscf
 start,2140.2
 occ,68
 closed,54
 config
 wf,126,1,0
 rotate,53.1,57.1,0
 rotate,50.1,56.1,0
 rotate,45.1,55.1,0
 restrict,0,2,65.1,66.1,67.1,68.1
 restrict,14,16,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-3,-4,65.1,66.1,67.1,68.1
 restrict,-5,-6,65.1,66.1,67.1,68.1
 restrict,-7,-8,65.1,66.1,67.1,68.1
 restrict,-13,-12,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-11,-10,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-9,-8,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-6,-7,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-5,-4,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-3,-2,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 restrict,-1,0,55.1,56.1,57.1,58.1,59.1,60.1,61.1,62.1
 print,ref1
 state,2
 weight,1,1

As one can see, there are many redundant restrict cards.  However, they
seem to have no effect.  I still generate configurations with in 4 holes
or more in the space of orbitals 55.1-62.1, and get quadruple
excitations or higher into the orbital space spanned by 65.1-68.1.  

As in my earlier communique, what I have attempted to do is to restrict
the space to only those configurations with 2 holes or less in orbs
55-62 and 2 particles or less in 65-68 (see the first two restrict cards).

Am I not using the restrict cards right?  The calculation converges well
but it takes quite a long time, presumably because heaps of extra
configurations are generated.  As can be expected the higher excitations
don't contribute much to the CI vector, with coefficients of 1d-4 or
less for either state in the calculation.  The orbital span of 54-68
will correlate (to a limited extent) every pi electron in the system,
which is what I want to do.  

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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