Problems with open-shell (SCF) calculations

[Kirk Peterson]

I think the problem is that the open command must appear before the
wf command.

best regards,

Kirk Peterson

> It certainly works for me, using 2000.1 or 2000.9. Probably your starting  orbitals
> cause the problem. Try 
> file,1,h2co.int,new
> file,2,h2co.wfu,new
> file,3,h2co.res,new !(this is not needed).
> 
> The energy is -94.41657251
> H.-J. Werner
> 
> 
> 
> > 
> n Dear Sir,
> > 
> > Thank you for your advise but this (hf;occ,5,2,2;wf,16,2,2;open,1.1,2.2;) does
> > not work(!):
> > 
> > I get the following message:
> > 
> > ...
> > 
> >  Singly occupied orbitals:      1.1       2.2
> > 
> >  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
> >  sorry, failure in assigning trial configuration
> > 
> >  assumed occupation
> >    1-  4     5     2     2     0
> > 
> >  assumed closed shell orbitals
> >    1-  4     0     1     2     0
> >  You should specify open shell configuration
> >  more precisely using CLOSED or OPEN commands
> >  
> >  ERROR EXIT
> >  
> > 
> > Would you be so kind to explane me what is wrong (may be) with my input (see
> > below):
> > 
> > 
> > mypro -x mypro.exe -m900000 << EOF
> >  ***,H2CO RHF EXCITED STATE
> >  file,1,h2co.int;
> >  file,2,h2co.wfu;
> >  file,3,h2co.res;
> >  cartesian
> >  basis={
> >  s,C
> > ,0.423261000E+04,0.634882000E+03,0.146097000E+03,0.424974000E+02,0.141892000E+02,0.196660000E+01,\
> >  0.514770000E+01,0.496200000E+00,0.153300000E+00,0.02;
> >  p,C
> > ,0.181557000E+02,0.398640000E+01,0.114290000E+01,0.359400000E+00,0.114600000E+00,0.04;
> >  d,C ,1.09700000,0.31800000,0.06;
> >  s,O
> > ,0.781654000E+04,0.117582000E+04,0.273188000E+03,0.811696000E+02,0.271836000E+02,0.341360000E+01,\
> >  0.953220000E+01,0.939800000E+00,0.284690000E+00,0.04;
> >  p,O
> > ,0.351832000E+02,0.790400000E+01,0.230510000E+01,0.717100000E+00,0.213700000E+00,0.06;
> >  d,O ,2.31400000,0.64500000,0.08;
> >  s,H ,0.192406000E+02,0.289920000E+01,0.653400000E+00,0.177600000E+00;
> >  p,H ,1.40700000,0.38800000;
> >  }
> >  gprint,basis
> >  geomtyp=xyz
> >  geometry={
> >  4
> >   Optimized geometry
> >  C ,0.0000000000,0.0000000000,-0.0000895545;
> >  O ,0.0000000000,0.0000000000, 1.1791311075;
> >  H ,0.0000000000,0.9279579390,-0.5776039694;
> >  H, 0.0000000000,-0.9279579390,-0.5776039694;
> >  }
> >  hf;occ,5,2,2;wf,16,2,2;open,1.1,2.2;
> >  maxit,200
> >  orbprint,20
> >  start,2100.2
> > EOF
> > 
> > 
> > Best regards
> > 
> > Evgueni Gromov.
> > 
> > 
> 
> 
> --
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart
> Tel: (0049) 711 / 685 4400
> Fax: (0049) 711 / 685 4442
> email: werner at theochem.uni-stuttgart.de
> 

----- End of forwarded message from H.-J. Werner -----

-- 

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Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
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kirk.peterson at pnl.gov
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