Molcas Forum

jesusluciatamudo

Member

Registered: 2024-06-08

Posts: 2

[SOLVED] Problems to run a MECP

Hello everybody,

I am struggling to obtain a minimum energy crossing point geometry between the Sn and Tn of my molecule. I am doing all the possible combinations between S3 and S2 / T1, T2 or T3. In all these cases what happens is the following: Te program performs the first iteration correctly, slapaf finishes and the second iteration starts. Then it optimizes the orbitals of the singlet, and when it is going to do the same with the orbitals of the triplet, it breaks. The following error appears:

--- Start Module: rasscf at Fri May 17 09:51:21 2024 ---

      File JOBOLD not found -- use JOBIPH.
      The MO-coefficients are taken from the file:
      JOBIPH
      Title:State Average (SA) CASSCF using Cs Symm.
 reading initial CI vectors from JOBIPH
 David: nBasVec less than lRoots
 nBasvec, lRoots =                      8                     9
[ process      0]: xquit (rc =    128): _INTERNAL_ERROR_
 CIREstart was used. Check the number of roots in the previous calculation
abort:
--- Stop Module: rasscf at Fri May 17 09:51:36 2024 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: CASSCF.rasscf.h5
    saved to directory /home/tamudo
--- Module rasscf spent 15 seconds ---

>>> END DO

I copy here my input:

&gateway
     coord=$CurrDir/continue.xyz
     basis=C.ANO-S...3s2p1d,H.ANO-S...2s1p,O.ANO-S...3s2p1d,N.ANO-S...3s2p1d
     basis=S.ANO-S...4s3p2d
     group=nosymm
     RICD
 Constraints
   a  =  Ediff
   Value
   a  =  0.000
 End  of  Constraints


>>> DO WHILE

  &seward
 DoAnal

>>> If ( Iter = 1 ) <<<
>> COPY $CurrDir/continue.RasOrb  $WorkDir/$Project.RasOrb
>> COPY $WorkDir/$Project.RasOrb INPORB
>>> EndIf <<<

 &RASSCF &END
 Title
  State Average (SA) CASSCF using Cs Symm.
 LumOrb
 Spin
  1
 Nactel
  12 0 0
 Inactive
  62
 Ras2
  10
 CiRoot
  10 10 1
 RlxRoot
 4
 End of Input

  &alaska

>> COPY  $WorkDir/$Project.RunFile  $WorkDir/RUNFILE2

 &RASSCF &END
    Title
     State Average (SA) CASSCF using Cs Symm.
    LumOrb
    Spin
     3
    Nactel
     12 0 0
    Inactive
     62
    Ras2
     10
    CiRoot
     9 9 1
    RlxRoot
    1
    End of Input

  &alaska

  &slapaf
 iter=300

>>> ENDDO

Can anybody help me?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Problems to run a MECP

Try saving/restoring the JobIph file for each state separately, something like (untested):

> if ( -file singlet.back)
> copy singlet.back $Project.JobIph
> end if

&RASSCF
  Spin = 1

> copy $Project.JobIph singlet.back

&ALASKA

> if ( -file triplet.back)
> copy triplet.back $Project.JobIph
> end if

&RASSCF
  Spin = 3

> copy $Project.JobIph triplet.back

&ALASKA

&SLAPAF

jesusluciatamudo

Member

Registered: 2024-06-08

Posts: 2

Re: [SOLVED] Problems to run a MECP

Thank you very much, it worked!