Molcas Forum

David

Member

Registered: 2017-05-16

Posts: 85

[SOLVED] Gradient and NACs in openmolcas

I tried to calculate gradient and non-adiabatic couplings (NACs), however, output log only prints NACs. gradient can be printed if there is no NAC keyword, so I wonder is there any way to solve it?

  &GATEWAY
   coord
   Adenine.xyz
  
   basis
   cc-pVDZ 
  
   group
   nosym

  &SEWARD
  END OF INPUT
 
  &SCF
  END OF INPUT  

  &RASSCF
   spin
    1   

   nactel
    4 0 0 

   charge
    0   

   ras2
    4   

   ciroot
    3 3 1 

   rlxroot
   2   
   lumorb
  END OF INPUT

  &ALASKA
   root
    2

   NAC=1 2
  END OF INPUT

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Gradient and NACs in openmolcas

Just call ALASKA twice: once for gradient, once for NAC.

David

Member

Registered: 2017-05-16

Posts: 85

Re: [SOLVED] Gradient and NACs in openmolcas

The problem has been solved, thanks a lot, Ignacio!