Molcas Forum

sourav ghoshal

Member

Registered: 2017-09-21

Posts: 25

Error in Frequency calculation of CASSCF in Molcas@UU Binaries

Can anyone help me in solving the following error?

I am trying to calculate vibrational frequency of CASSCF optimized geometry, but I got the following error.

*********** My Input ***************

Geometry Section
basis=aug-cc-pVTZ
group=C1

&SEWARD

&RASSCF
fileorb=$CurrDir/opt.RasOrb
Spin=1
Nactel=12 0 0
Inactive=14
Ras2=12

&McKinley
Perturbation
Hessian

******** Error *************

 Process perturbation number                    24
      No convergence for perturbation no:   24. Increase Iter.

  Perturbations were printed only by master node

--- Stop Module:  mclr at Thu Mar  8 00:30:41 2018 /rc= _NOT_CONVERGED_ ---
--- Module mclr spent 5 hours and 2 minutes

    Convergence problem!

    ...................................................................................................
    ...................................................................................................
    .....If the computer should turn out to be wrong, the situation is still not alarming. The type....
    .....of obsessional error he may be guilty of is not unknown among the latest generation of HAL....
    .....9000 computers. It has almost always revolved around a single detail, such as the one you.....
    .....have described, and it has never interfered with the integrity or reliability of the..........
    .....computer's performance in other areas.........................................................
    ...................................................................................................
Non-zero return code - check program input/output
--- Module auto spent 5 hours and 2 minutes
Non-zero return code - check program input/output
--- Stop Module:  auto at Thu Mar  8 00:30:42 2018 /rc= _NOT_CONVERGED_ ---
--- Module auto spent 5 hours and 45 minutes

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in Frequency calculation of CASSCF in Molcas@UU Binaries

You'll have to increase the number of iterations in MCLR, which means you'll need an explicit call to MCLR instead of letting MCKINLEY do it itself.

sourav ghoshal

Member

Registered: 2017-09-21

Posts: 25

Re: Error in Frequency calculation of CASSCF in Molcas@UU Binaries

Thank you very much for your answer.
I have tried to do this but failed. May be my input file is wrong.

Could you please provide me the exact input file for this?

How to increase iteration number and how to call MCLR.

I need yours assistance. Please help me in this matter.

Last edited by sourav ghoshal (2018-03-08 09:24:15)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Error in Frequency calculation of CASSCF in Molcas@UU Binaries

Just replace your McKinley with:

&McKinley
Perturbation
Hessian
NoMCLR

&MCLR
Iterations = 500

sourav ghoshal

Member

Registered: 2017-09-21

Posts: 25

Re: Error in Frequency calculation of CASSCF in Molcas@UU Binaries

In a particular case, the above procedure in frequency calculation is also failed. How to resolve the error? I have increased the iterations up to 10000.