Molcas Forum

DanielR

Member

Registered: 2015-12-15

Posts: 6

[SOLVED] SIORB files not generaded by RASSI

Hello everyone,
I am trying to obtain the electron density plots for different spin-orbit coupling states, using the $Project.SiOrb generated by the RASSI module as indicated in the manual:

> EXPORT MOLCAS_MOLDEN=ON
> EXPORT MOLCAS_PRINT=3

&Gateway
coord=hgbrooh_00.xyz
basis=ANO-RCC-VTZP
RICD
GROUP=nosym
amfi

&Seward
BSSHOW
R03O

* MS-CASPT2 JobMix files (from previous calculation)
> copy $HomeDir/JOB001 .
> copy $HomeDir/JOB002 .

&rassi
  Spin Orbit
  Ejob
  Nr of JobIphs=2 3 3
1 2 3
1 2 3
nato=4

However, these files are not generated, since the NATorb option seems to be deactivated in the RASSI code. I tried to reactivate the call to natorb_rassi in the code, but the following message is displayed:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &RASSI

                                   only a single process is used
                       available to each process: 6.0 GB of memory, 4 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

  The natural orbitals option is not possible yet
  with this version of RASSI, since the TDMFILE is
  no longer used -- code must be revised!
  The NATO keyword is ignored.
  The following input line was not understood:
4

Could you suggest any other way to obtain the SIORB files for the different sopin-orbit coupling states?
Thank you,
Cheers
Daniel R.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] SIORB files not generaded by RASSI

I have re-enabled the NATO (and BINA) keywords in RASSI, so now (with the latest master of OpenMolcas) you will get some files. They look fine to me, but there's no guarantee they are correct. However, those are orbitals for the spin-free states, if you want the spin-orbit-coupled states, you should use the undocumented and untested SONO keyword, which works, but I can't say if it's correct.

DanielR

Member

Registered: 2015-12-15

Posts: 6

Re: [SOLVED] SIORB files not generaded by RASSI

Thank you for the response,
I have tried to use both NATO and SONO keywords in the RASSI input. The NATO keyword works, however, when using the SONO input keyword (in order to obtain the orbitals for the SOC states) as follows:

> EXPORT MOLCAS_MOLDEN=ON
> EXPORT MOLCAS_PRINT=3

&Gateway
coord=hgbrooh_00.xyz
basis=ANO-RCC-VTZP
RICD
GROUP=nosym
amfi

&Seward
BSSHOW
R03O

> copy $HomeDir/JOB001 .
> copy $HomeDir/JOB002 .

&rassi
Spin Orbit
Ejob
nr of  JobIphs=2 20 20
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20
SONO=40

, RASSI ends with the following error:

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &RASSI

                                   only a single process is used
                       available to each process: 4.0 GB of memory, 4 threads
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Error reading standard input.                                        ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  RASSI input near line nr.                    11
--- Stop Module: rassi at Mon Apr  2 12:20:57 2018 /rc=_RC_INTERNAL_ERROR_ ---

    Timing: Wall=227.98 User=221.76 System=4.24

Could you give some hints on how to solve this problem?
Thank you !

Daniel R.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] SIORB files not generaded by RASSI

It seems with SONO you have to specify first the number of states and then each state number, one per line. Note that if you have 20 singlets and 20 triplets the total number of SOC states will be 20*1 + 20*3 = 80, and not 40.

DanielR

Member

Registered: 2015-12-15

Posts: 6

Re: [SOLVED] SIORB files not generaded by RASSI

Thank you so much!
Finally, it works.
Cheers,
Dani.