Molcas Forum

moabe

Member

Registered: 2018-06-03

Posts: 23

MECI Optimization

Hi ereryone,

I am trying to optimize conical intersection (MECI) between S0 and S1 states at CASSCF level. According to the manual, it is similar to the regular optimization, only I need to define a constraint in which the program minimizes the energy between S0 and S1 states. But, apparently it does not work in parallel mode (in serial mode, it works). Maybe, I need to modify the input file. Has anyone tried to do MECI calcualtion using CASSCF in parallel?

Thank you so much.

Best,

&Gateway
RICD
coord=Structure.xyz
Basis=cc-pVDZ
Group=C1
Constraints
   a = Ediff 1 2
  Value
   a = 0.000
End of Constraints
>> EXPORT MOLCAS_MAXITER=500
>>>  Do  while
&SEWARD
DoAnalytical
&SCF
&RasScf
Spin=1; Nactel= 10 0 0; Inactive= 42; Ras2= 10
CiRoot
  4 4 1
Rlxroot=  1
&Alaska
NUMErical
&SLAPAF
>>>  EndDo

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: MECI Optimization

CASSCF gradients / couplings with RICD are not implemented in parallel. Gradients can be done numerically, but not couplings.