[molpro-user] FCI excited states

[ahauser at sbox.tugraz.at]

Dear Molpro Users,

I´m trying to calculate several excited states with Molpro calling the  
Full CI routine,


---------------------------INPUT------------------------
...
{hf;wf,2,5,2,open,1.1,1.5;}
{fci;state,6;maxit,50;}
...
---------------------------END--------------------------


The number of iterations steps can be set by the MAXIT option, but if  
I go above 35, e.g to 50,  it still stops after 35 iterations, even  
though the FCI subroutine is telling me that the maximum iteration  
number is correctly set to the higher value:

---------------------------OUTPUT------------------------
...
1PROGRAM * FCI (Full CI)     Author: P.J. Knowles, 1984

  ***  Initialisation ***

  Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL  
(state 1.5)

  Frozen orbitals:              0 (  0  0  0  0  0  0  0  0)
  Active orbitals:             92 ( 21 10 10  5 21 10 10  5)
  Active electrons:             2
  Spin quantum number:          1.0
  Orbital pairs:                   712     520     520     410     666  
     520     520     410
  Strings:                         620     520     520     410     666  
     520     520     410
                                     1       0       0       0       0  
       0       0       0
  Determinants:                    620     520     520     410     666  
     520     520     410

  Load integrals               15.7 sec
  Transform integrals          19.4 sec
  Storage for integrals:        2385320
  Remaining memory:            40597652

  Core energy:               0.17596723
  Run Hamiltonian processor DAVIDSON
  Symmetry:                   5
  Trial vector:                  0.00
  Result vector:                 0.00
  Maximum iterations:           50
  Convergence threshold:         0.0000100
  RHS vector:                    0.00
  Hamiltonian shift:             0.0000000
  Output threshold:              0.0500000
  Options:                        0
  Number of roots:             6
0Hamiltonian diagonaliser entered at time     62.63
0Initial configuration generated:
        1      1.0000000     -0.2809057

  It  Tr    CPU  Convergence   Energy       Pop     dE(next)

   1   1   63.1  1.00000000    -0.28090572
                                           0.15 -0.00182823 -0.00166338
   2   2   63.5  0.99531357    -0.28305479    -0.05323067
                                           0.13 -0.03932300 -0.03608153
   3   3   63.9  0.81136687    -0.28317567    -0.13449595     0.08384091
                                           0.11 -0.04844164 -0.045038730
                                           0.26 -0.00109344 -0.00094682
  ...


  33   3   79.6  0.07432732    -0.28329003    -0.20134778     
-0.18656720    -0.18307272    -0.18086455
  0
                                           0.22 -0.00508214 -0.00450035
  34   3   80.1  0.19842390    -0.28329786    -0.20151232     
-0.19377751    -0.18313991    -0.18086548
  0
                                           0.28 -0.00121914 -0.00109017
  35   3   80.8  0.08954343    -0.28330231    -0.20156398     
-0.19547164    -0.18315472    -0.18087653
  0
                                           0.26 -0.00027774 -0.00024506
0*** Convergence not achieved in max iterations

...
---------------------------END--------------------------


I do not know if this is either a bug or just a reasonable, internally  
preset limit for the Davidson routine. The Molpro manual gives no  
answer here.


Thanks in advance,
Andreas Hauser