[molpro-user] 32 active orbitals issue

[Evgeniy Gromov]

Dear Professor Werner,

Many thanks for your response. For the job I am trying
to get run with rs2c the number of valence orbitals is less
than 300. (The code was compiled with the default number of valence,
i.e. 300, so this should be OK). Yet the job crashes, with the
following error:

Ipointer.ne.IlenH in BuildHD1d   2   0

I am stumped for what it might be caused by and would appreciate
very much any point.

Best regards,
Evgeniy


Just in case, here is the entire rs2c output:

1PROGRAM * RS2C (Multireference RS Perturbation Theory)     Authors: 
H.-J. Werner (1993), P. Celani (1998)


  Convergence thresholds:  THRVAR = 1.00D-06  THRDEN = 7.22D-06

  Number of optimized states:  1  Roots:   1
  Number of reference states:  1  Roots:   1

  Reference symmetry:                   2   Doublet
  Number of electrons:                361
  Maximum number of shells:             2
  Maximum number of spin couplings:     2

  Reference space:        1 conf        1 CSFs
  N elec internal:        3 conf        3 CSFs
  N-1 el internal:        1 conf        1 CSFs
  N-2 el internal:        0 conf        0 CSFs

  Number of electrons in valence space:                    241
  Maximum number of open shell orbitals in reference space:  1
  Maximum number of open shell orbitals in internal spaces:  3


  Number of core orbitals:          60 (   9   8   8   7   8   7   7   6 )
  Number of closed-shell orbitals: 120 (  21  16  16  13  16  13  13  12 )
  Number of active  orbitals:        3 (   0   1   1   0   1   0   0   0 )
  Number of external orbitals:     117 (  12  14  14  16  14  16  16  15 )

  Molecular orbitals read from record     2140.2  Type=MCSCF/NATURAL

  Coulomb and exchange operators available. No transformation done.

  Number of p-space configurations:   1

  Reference wavefunction optimized for reference space (refopt=1)

  State     Reference Energy
    1       -2244.10586494

  Number of blocks in overlap matrix:    16   Smallest eigenvalue:  0.10D+01
  Number of N-2 electron functions:   14640
  Number of N-1 electron functions:       1

  Number of internal configurations:                    1
  Number of singly external configurations:            14
  Number of doubly external configurations:      12533190
  Total number of contracted configurations:     12533205
  Total number of uncontracted configurations:         15

  Weight factors for SA-density in H0:    1.000000

  FIMAX=  0.73D-02  FXMAX=  0.82D-02  DIAG=  F  F  NOREF=1  NOINT=0  IHPPD=2

  Nuclear energy:                    8298.44284861
  Core energy:                      -6529.53581663
  Zeroth-order valence energy:       -123.09901048
  Zeroth-order total energy:         1645.80802150
  First-order energy:               -3889.91388644


  Using contracted singles

  Number of contracted N-1 electron functions:      43920
  Ipointer.ne.IlenH in BuildHD1d   2   0



Hans-Joachim Werner wrote:
> Dear Evgeniy,
> yes, the active space is the same as in casscf (for rs2c and mrcic).
>
> When running configure, you can set the max number of valence orbitals:
> Enter max number of valence orbitals [300] :
>
> (valence=inactive+active  (number of correlated orbitals).
>
> Best regards
> Joachim


-- 
_______________________________________
Dr. Evgeniy Gromov
Theoretische Chemie
Physikalisch-Chemisches Institut
Im Neuenheimer Feld 229
D-69120 Heidelberg
Germany

Telefon: +49/(0)6221/545263
Fax: +49/(0)6221/545221
E-mail: evgeniy at pci.uni-heidelberg.de
_______________________________________