Molcas Forum

pauarsan

Member

Registered: 2026-01-12

Posts: 2

transition velocity dipole moments in OpenMolcas with H5

Hi everyone,

I'm trying to obtain the transition velocity-gauge electric dipole moments in OpenMolcas. With my current input, I am able to compute the transition length-gauge electric dipole moments as well as the transition magnetic dipole moments parsing the RASSI H5 file. However, I'm unable to obtain the velocity-gauge electric dipole vectors.

In the output file, only the transition strengths are printed, but the corresponding vector components do not appear.

Is there an option that I am missing?

INPUT:
&GATEWAY
  Title=H2
  coord=H2.xyz
  basis=sto-3g
  group=NoSym

&SEWARD

&SCF

&RASSCF
 cionly
 Spin=1
 Charge=0
 NActel=4 1 1
 Inactive=0
 Ras1=2
 Ras2=0
 Ras3=2
 CiRoot=5 5 1
 TDM
End

&RASSI
 NROF = 1 all
 TRD1
 EJOB
 TDMN
 1.0D-10
 TRDI
End

Last edited by pauarsan (2026-01-13 13:36:04)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: transition velocity dipole moments in OpenMolcas with H5

Maybe with MEES (look for VELOCITY).

pauarsan

Member

Registered: 2026-01-12

Posts: 2

Re: transition velocity dipole moments in OpenMolcas with H5

Hi Ignacio,

Thank you, it works. The velocity-gauge electric dipole vectors appear in the output file when the MEES keyword is included in the RASSI calculation and one searches for VELOCITY.

The issue is that, in the H5 file, there is no corresponding key to parse this information.

As a suggestion, it might be very helpful to include a dedicated key for the velocity-gauge electric dipole vectors in the H5 file, or otherwise store this information explicitly in the H5 output (if it's not already there and I can't find it) . This would make parsing easier.

Thank you very much,

Pau.