[molpro-user] RASSCF imput syntax

[Dr Seth OLSEN]

Hi Molpro-users,

I thought I had set up a RASSCF calculation with 18 electrons with an
RAS1=(8 orbitals,maxhole=2) , RAS2=(2 orbitals), RAS3=(4 orbitals,
maxelec=2).  However, it seems that I must have gotten the syntax wrong,
because there were obviously higher exitations than doubles coming out
of my RAS1 space, and more electrons than 2 in my RAS3 space.  Some of
the offending configurations were, for example:

11111111223333 -> RAS partition guide

2222220++--200      0.0118222   0.0074796
2222220+-+02-0      0.0014618  -0.0110779
2222++-2-+-+0-      0.0025590   0.0103720
2222+20-2+020-     -0.0103670  -0.0048236
22222200202200      0.0077481  -0.0007335
22222+0-+-2200      0.0042367   0.0073789
22202022220020      0.0040796  -0.0038211
+22-++-+2-2-+-     -0.0000003  -0.0000032
202++2+-2-2-+-     -0.0000032  -0.0000023
222+20020-2+-2      0.0000019   0.0000032

My input deck for mcscf was:

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
state,2
weight,1,1

Did I make a mistake with the syntax of my input deck?  Am I
misunderstanding what the restrict cards mean in this case?

The calculation converged in 4-5 iterations, which is comparable to
convergence for CASSCF(12,11) calculations I have run on this model.

Cheers,

Seth

2222220++--200      0.0118222   0.0074796
2222220+-+02-0      0.0014618  -0.0110779
2222++-2-+-+0-      0.0025590   0.0103720
2222+20-2+020-     -0.0103670  -0.0048236
22222200202200      0.0077481  -0.0007335
22222+0-+-2200      0.0042367   0.0073789
22202022220020      0.0040796  -0.0038211
+22-++-+2-2-+-     -0.0000003  -0.0000032
202++2+-2-2-+-     -0.0000032  -0.0000023
222+20020-2+-2      0.0000019   0.0000032

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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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