Molcas Forum

timothe33

Member

Registered: 2022-04-25

Posts: 12

Running RASSI from RASSCF

Dear Molcas and OpenMoclas users,

I would like to run a RASSI job after a RASSCF calculations, however, I need my RASSCF and RASSSI to be separated (not in the same input). From what i can find in the manual and the forum, I need to use the command "IPHN" in the RASSI module followed by the name of my JobIph file from RASSCF.

So far I have not been able to make RASSI module read a JobIph file from another RASSCF job.

In my RASSCF input I have the following line (at the end):

> copy $Project.JobIph $CurrDir/1_1.JobIph

I then copied this file as Job001 and copy this file from my current directory into my running directory in my sbatch script.

In my RASSI input I have:

Nr of JOBIPHS = 1 all
IPHN
  Job001

From this I get the following ouput error:

###    Location: AixRd                                                      ###
 ###    File: JOB001                                                         ###
 ###                                                                         ###
 ###                                                                         ###
 ###    Premature abort while reading buffer from disk                       ###
 ###                                                                         ###
 ###    End of file reached

So my questions is, how can I have RASSI read an external RASSCF JobIph file?

BEst,

Timothe

timothe33

Member

Registered: 2022-04-25

Posts: 12

Re: Running RASSI from RASSCF

I found the anser.

I need to add:

> copy $CurrDir/JOBIPH01 JOB001

Before the &RASSI

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: Running RASSI from RASSCF

For JOB001 ... JOB00N you don't need to use IPHNAMES, as that's the default.

timothe33

Member

Registered: 2022-04-25

Posts: 12

Re: Running RASSI from RASSCF

Thank you Ignacio.

Another more thing, in RASSI, I know that MLTPL 1 is the dipole moment with the length gauge. So my question is: does MLTPV means the dipole moment in the velocity gauge?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,203

Re: Running RASSI from RASSCF

MLTPV 1 would be the velocity dipole, but it doesn't exist, instead you have VELOCITY. MLTPV 2 is the velocity quadrupole, or at least something proportional to it.

timothe33

Member

Registered: 2022-04-25

Posts: 12

Re: Running RASSI from RASSCF

Okay Thank you, that is why I could not find any detail in the code or manual then.

Best,

rishu

Member

Registered: 2020-10-03

Posts: 27

Re: Running RASSI from RASSCF

Hi
Could you please share the complete input with which I can do the RASSI calculation provided I have the JobIph files? What are the other files I need to run the calculation?