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#1 2019-04-24 07:52:20

daishudaishu
Member
Registered: 2019-02-24
Posts: 16

How to analyze and visualize the excitation?

Dear all,
I am calculating UV and X-ray absorption spectrum with OpenMolcas. I would like to know how to visualize the excitation. For instance, in a valence excitation, one electron is excited from HOMO to LUMO level. In LR-TDDFT calculations, Q-Chem or NWchem will output the related Kohn-Sham orbitals of one excitation. How to find out similar information from MOLCAS output?

Is the Natural orbitals the same for different roots of RASSCF(CASPT2) calculations?

Thanks!

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#2 2019-04-24 16:05:42

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: How to analyze and visualize the excitation?

Natural orbitals are different for each root, so you cannot just compare the occupations; but if you compare the orbitals and find out they are almost the same, the difference in occupations can give you a hint. The "right" way is to examine the CSF coefficients, which refer to the average orbitals, and these are the same for each root. Of course, analyzing the CSF coefficients can be hard, so you can use the WFA tool to (https://plassergroup.wordpress.com/2018 … in-molcas/) to help you get a more visual picture.

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#3 2019-04-27 05:47:19

daishudaishu
Member
Registered: 2019-02-24
Posts: 16

Re: How to analyze and visualize the excitation?

Thanks a lot!

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#4 2019-05-06 23:15:14

daishudaishu
Member
Registered: 2019-02-24
Posts: 16

Re: How to analyze and visualize the excitation?

Dear Ignacio,
Do you have more tutorial or manual on libwfa or any similar software? I haven't figured out how to visualize the excitation or the average orbitals you mentioned. It seems that libwfa write some visualization information to the hdf5 it reads. But pegamoid.py crashes when I tried to visualize it.

Thanks a lot!

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#5 2019-05-07 08:13:13

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 506

Re: How to analyze and visualize the excitation?

Pegamoid hasn't been tried with WFA files yet, so there could be some incompatibilities. Maybe you can ask in https://github.com/libwfa/libwfa, if Felix doesn't read this.

If you stay within RASSCF (no RASSI or CASPT2), you can get the transition orbitals with the TDM option, and that should work with Pegamoid.

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