Problems with open-shell (SCF) calculations (fwd)

[H.-J. Werner]

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