Molcas Forum

rivic

Member

Registered: 2023-06-26

Posts: 1

Problem in calculating NAC

Hello

I want to calculate the energies and gradients of the three lowest lying states and the nac between each states.
It seems to work well, but it prints out the following message.

What does this mean?

[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_
[ process      0]: xquit (rc =     65): _INVOKED_OTHER_MODULE_

Input script:

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

 &SEWARD
 &SCF
 &RASSCF
  spin = 1
  nactel = 4 0 0
  charge = 0
  ras2 = 4
  ciroot = 3 3 1
  rlxroot = 2
  lumorb

 &ALASKA
  root = 1
 &ALASKA
  root = 2
 &ALASKA
  root = 3
 &ALASKA
  NAC = 1 2
 &ALASKA
  NAC = 1 3
 &ALASKA
  NAC = 2 3

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Problem in calculating NAC

That's no problem, it means ALASKA requested MCLR (which it needs for computing SA-CASSCF gradients or couplings).