Molcas Forum

moabe

Member

Registered: 2018-06-03

Posts: 23

[SOLVED] Calculation of the nonadiabatic coupling vector

Hi everybody,

I am trying to compute the nonadiabatic coupling vector using "NAC" keyword in ALASKA module, but it seems the program cannot recognize this keyword (see the following error). Has anyone tried to calculate the nonadiabatic coupling vector? I really appreciate any help.

Thanks

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                                 MOLCAS executing module ALASKA with 30000 MB of memory
                                              at 15:03:49 Fri Oct  5 2018
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()


 ###############################################################################
 ###############################################################################
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 ###    Error in InputG                                                      ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Inputg: Illegal keyword
KWord=NAC                                                                             
--- Stop Module:  alaska at Fri Oct  5 15:03:50 2018 /rc= _INPUT_ERROR_ ---

    User input error

    ...................................................................................................
    ...................................................................................................
    .....Sorry to interrupt the festivities, Dave, but I think we've got a problem.....................
    .....It can only be attributable to human error....................................................
    ...................................................................................................

Non-zero return code - check program input/output
--- Module auto spent 52 seconds 
Non-zero return code - check program input/output
--- Stop Module:  auto at Fri Oct  5 15:03:50 2018 /rc= _INPUT_ERROR_ ---
--- Module auto spent 2 minutes and 41 seconds

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

Is this with Molcas 8.0 or earlier? As far as I remember you need >= 8.2 or OpenMolcas.

moabe

Member

Registered: 2018-06-03

Posts: 23

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

Thanks Ignacio. I used Molcas 8. But, now I've tried with OpenMolcas2018 and again it did not work. Is it enough to put "NAC" keyword in ALASKA module for calculating the nonadiabatic coupling vector?

Thanks

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                                              &ALASKA

             launched 8 MPI processes, running in PARALLEL mode (work-sharing enabled)
                       available to each process: 5.0 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 >>>>> Input file for module ALASKA  <<<<<
 ******   Error  *******
NAC                                                                                                                                                                                 

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error in FindErrorLine                                               ###
 ###                                                                         ###
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 ###############################################################################
 ###############################################################################
--- Stop Module: alaska at Fri Oct  5 19:37:56 2018 /rc=_RC_INPUT_ERROR_ ---
*** files: xmldump
    saved to directory /work1/moabe/DHA-VHF/openmolcas/active_space/DHA_gs/test
--- Module alaska spent 14 seconds ---

>>> END DO

    Timing: Wall=2647.22 User=15227.03 System=1993.33

This is the input that I used:

&Gateway
coord=structure.xyz
Basis=cc-pVDZ
Group=C1

&SEWARD
&SCF
&RasScf
Spin=1; Nactel= 10 0 0; Inactive= 42; Ras2= 10
CiRoot
  2 2 1
Rlxroot=1
&Alaska
NAC

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

You need to specify the states between which you want the coupling, NAC=1 2 or whatever.

moabe

Member

Registered: 2018-06-03

Posts: 23

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

Hi Ignacio,

Now, it is working. Great
Many thanks indeed.

David

Member

Registered: 2017-05-16

Posts: 85

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

Dear Ignacio, do you know the units of NAC vectors in OpenMolcas?

You need to specify the states between which you want the coupling, NAC=1 2 or whatever.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Calculation of the nonadiabatic coupling vector

It should be in atomic units.