Molcas Forum

cymantren

Member

Registered: 2017-09-18

Posts: 37

Problem with FindTS & RASSCF

Hello Users and developers,

I try to do a TS-search with RASSCF by using FindTS and Contraints, but it fails , telling me that an user input is the mistake.
However I do'nt see any mistake in  my input.

Please help me out to find the mistake ?!

THANK YOU !

Best regards

Alfred

PS:

Here is the output:

-----------------------

.......
++ ---------   Input file   ---------

>>> EXPORT MOLCAS_MAXITER = 150

>>> DO WHILE

  &GATEWAY
    XBAS=6-31G**
    ZMAT
    B1
    B2  1   1.64
    B3  2   1.58  1   90.0
    B4  3   1.64  2   93.0   1  100
   End of ZMAT
  Constraints
   D = dihedral B4 B3 B2 B1
  Value = 95 degrees
  End of Constraints

  &SEWARD

  &SCF

  &RASSCF
  SPIN   = 1
  NACTEL = 6,0,0
  INACT  = 7
  RAS2   = 10
  CIROOT = 1,1,1
  LUMORB

  &SLAPAF
  FindTS
  Iter = 30
  PRFC

  &ALASKA

>>> END DO

&MCKINLEY

.........
....
--- Stop Module: rasscf at Wed Apr  6 12:47:01 2022 /rc=_RC_ALL_IS_WELL_ ---
*** files: OM_B4_FindTS-d95_ras610.rasscf.molden OM_B4_FindTS-d95_ras610.RasOrb.1 OM_B4_FindTS-d95_ras610.RasOrb OM_B4_FindTS-d95_ras610.rasscf.h5 OM_B4_FindTS-d95_ras610.SpdOrb.1
           xmldump
    saved to directory /home/kernel20/bin/OM_Bn-clust/B4/B4_scn
--- Module rasscf spent 3 seconds ---

*** symbolic link created: INPORB -> OM_B4_FindTS-d95_ras610.RasOrb
--- Start Module: slapaf at Wed Apr  6 12:47:01 2022 ---

.........


                                              &SLAPAF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 4 threads
                                             pid: 6997
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

EOF reached for file=/tmp/OM_B4_FindTS-d95_ras610/OM_B4_FindTS-d95_ras610.Udc.gateway                                                                                                                                                                                                
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    ERROR: Error in Get_Ln                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: slapaf at Wed Apr  6 12:47:02 2022 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /home/kernel20/bin/OM_Bn-clust/B4/B4_scn

>>> END DO

.####################.
.# User input error #.
.####################.

.
-----------------------

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Problem with FindTS & RASSCF

The syntax for constraints is:

Constraints
   D = dihedral B4 B3 B2 B1
  Values
   D = 95 degrees
End of Constraints