Dipole moment for open-shell DFT?

[Karl Irikura]

Dear DIRAC experts, 

Is the dipole moment available for ground-state, open-shell DFT?  I am computing the vibrational spectrum for MoCl5 and it would be great to have dipole intensities.  I did not find them in the output file (the input file is listed below). 

Thanks for any suggestions,

Karl

This is the input file:

**DIRAC
.WAVE FUNCTION
**WAVE FUNCTION
.SCF
**MOLECULE
*BASIS
.DEFAULT
 dyall.v2z
**HAMILTONIAN
.DFT
B3LYP
**PROPERTIES
.DIPOLE
*END OF INPUT

[Trond SAUE]

Hi,

note that there are limitations on open-shell DFT in general; it may not be state-specific. DIRAC uses fractional occupation and Kramers-restriction.

All the best,

   Trond

--

Trond Saue
Laboratoire de Chimie et Physique Quantiques
UMR 5626 CNRS --- Université Toulouse III-Paul Sabatier
118 route de Narbonne, F-31062 Toulouse, France

Office: 229, building 3R1 Phone : +33/561556361 Fax: +33/561556065
Mail : trond...@irsamc.ups-tlse.fr
Web : https://dirac.ups-tlse.fr/saue
DIRAC : http://www.diracprogram.org/
ESQC : http://www.esqc.org/
ERC Advanced Grant: HAMP-vQED

Book: Principles and Practices of Molecular Properties: Theory, Modeling, and Simulations

[Miroslav Iliaš]

Hello,

for open-shell DFT, use ReSpect, https://www.respectprogram.org/ , with relativistic Kramers Unrestricted DFT.

M

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[Karl Irikura]

Thanks to Trond and Miroslav for speedy and helpful advice! 

TS: Thank you; state specificity is important because I'm specifically interested in spin-orbit coupling lifting the degneracy of the (nonrel doublet) ground state (in point group D3h). 

MI: Thank you; I will look into the ReSpect program, which sounds promising. 

Best regards,

Karl

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[Miroslav Iliaš]

Ah, Karl, so you are interested in spin-orbit coupling of MoCl5.

Get a starting geometry of MoCl5 from some scalar relativistic geometry optimization (NWChem for example).

In DIRAC, you could try x2c-SCF + COSCI to get SO splitted energy states as first step, like in tutorials:

https://gitlab.com/dirac/dirac/-/tree/master/test/cosci_average?ref_type=heads

https://gitlab.com/dirac/dirac/-/tree/master/test/cosci_methods?ref_type=heads

Next step, you could try correlated methods like FS CCSD (01 sector), or even KR CI.

Good luck,

Miro

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[Karl Irikura]

Thank you, Miro!

I will look at those DIRAC tutorials.  I have done spin-orbit CI using Molpro, but that is expensive and would still need a geometry driver. 

The ReSpect website does not mention vibrational spectroscopy.  But the experimental group here also has uv/vis spectra (gas-phase, T=400 K; reasonably well-modeled using nonrel EE-EOM-CCSD).  So I might find it helpful there. 

Best regards,

Karl

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