Molcas Forum

chipmunk

Member

Registered: 2015-11-12

Posts: 23

[SOLVED] Rasscf and CI energies differ.

Dear Developers,

I am trying to run several calculations. However, this error always appears after a few minutes of calculations.

                                         RASSCF iterations: Energy and convergence statistics
                                         ----------------------------------------------------
 
      Iter CI   SX   CI       RASSCF       Energy    max ROT     max BLB   max BLB  Level Ln srch  Step   QN   Walltime
          iter iter root      energy       change     param      element    value   shift minimum  type update hh:mm:ss
        No convergence in the CI section: MAXJT will be increased to 
                    14
        No convergence in the CI section: MAXJT will be increased to 
                    14
      Total energies have been shifted. Add                -2000.00 au
        1  12  100    1  -243.04251346    0.00E+00   0.10E+00*  12  16 1 -0.17E+00*  4.39   0.00    SX    NO    0:00:30
      ========================================================================================================================
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Rasscf and CI energies differ.                                       ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
      iteration                     1
      RASSCF energy             -2243.0425134573
      CI energy                -22798.5473217450
      relative difference           9.1641173473
 Severe convergence problems. Maybe the active
    space is unsuitable for this system?
      ========================================================================================================================
 
      The program has to stop !!!
 
      ========================================================================================================================

Could you please suggest me a solution?

Thank you.

Regards,

Last edited by chipmunk (2017-06-01 15:27:11)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Rasscf and CI energies differ.

Probably there's something wrong in your input or in the active space, but the quality of the help we can offer is limited by the quality of the question: you don't give any information about what you are trying to do. (Hint: a minimal input file can tell a lot.)

chipmunk

Member

Registered: 2015-11-12

Posts: 23

Re: [SOLVED] Rasscf and CI energies differ.

Probably there's something wrong in your input or in the active space, but the quality of the help we can offer is limited by the quality of the question: you don't give any information about what you are trying to do. (Hint: a minimal input file can tell a lot.)

Thanks for your reply. This kind of error happens to all calculations which can be done with other version of Molcas on local machines. So I guess there is something wrong with the compilation on HPC (I use the same procedure and compiler version to compile Molcas on both local and HPC system). Finally I decide not to compile Molcas on HPC system but copy the local version to HPC. Everything is fine now.

Thank you.

Have great time,

Nahn

Last edited by chipmunk (2017-06-01 17:23:31)