Molcas Forum

jh2234

Member

Registered: 2025-07-29

Posts: 1

Error: Did not find: Grad during crossing point search

Hi, I'm trying to run a geometry optimisation to find the s0-s1 minimum energy crossing point, but for some reason I get this error (which I haven't been getting for standard geometry optimisations):

                                              &SLAPAF

                                   only a single process is used
                       available to each process: 2.0 GB of memory, 1 thread
                                            pid: 2108269
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Location: Get_dArray_chk                                             ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Did not find:GRAD                                                    ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
--- Stop Module: slapaf at Tue Jul 29 09:33:50 2025 /rc=-6 ---

>>> END DO

.########################.
.# Non-zero return code #.
.########################.

With the input:

&GATEWAY
coord=dithiolane_casscf_opt.Opt.xyz
group=nosym
basis = 6-31g
  Constraints
   a = EDiff 1 2
  Values
   a = 0.000
  End of constraints

>>> DO WHILE

  &SEWARD

  &RASSCF
  JobIph
  nactel = 6
  inactive = 25
  ras2 = 4
  spin = 1
  ciroot = 4 4 1
  rlxroot=2

  &SLAPAF


>>> END DO

Any help would be much appreciated.
Thanks in advance,
Jonah