Molcas Forum

mbroqui

Member

Registered: 2019-10-18

Posts: 2

MEP + HOP

Hi everybody,

I am new to OpenMolcas.

I'm trying to perfom state tracking of a particular electronic state along a minimun energy path.

Here is my input file :

&GATEWAY
 coord=UE_S0.xyz
 basis= H.ANO-L-VTZ, C.ANO-L-VTZ, N.ANO-L-VTZ, O.ANO-L-VTZ
 Group=nosym
 RICD
AngM = 0.000000 0.000000 0.000000

>>> EXPORT MOLCAS_MAXITER = 1000

>>> DO WHILE

  &SEWARD
  DoAnalytical

  &RASSCF
  NActEl
   12 0 0
  Inactive
   23
  RAS2
   9
  CIROOT
   6 6 1
  Symmetry
  1
  Spin
  1
  Orblisting
   Nothing
  MDRlxRoot=3
  JobIph


  >>> EXPORT MOLCAS_REDUCE_PRT = NO

 &RASSI
  HOP
 &SLAPAF
  MEP-search
  MEPStep=0.02
  nMEP
  20


>>> END DO

>>> COPY $Project.JobIph $Curr_Dir/$Project.JobIph

In the out file,  "HOP event is detected , From state 3 to state 2 " appears.  However, during the next optimization, the "Root chosen for geometry opt." is still 3  .

Am I missing something in the Molcas input?

I would greatly appreciate any help you could provide

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: MEP + HOP

I'm not sure the HOP keyword is working here (it's not used in any test). Try with "TRACK" instead. Or better yet, with TRACK in SLAPAF (see tests 361 & 391).

mbroqui

Member

Registered: 2019-10-18

Posts: 2

Re: MEP + HOP

Thanks Ignacio,
Do you mean that is not implemented in Openmolcas ?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,012

Re: MEP + HOP

No, I mean that there's no guarantee it works, because it's not tested.