BSSE with SO-DFT

[ran friedman]

Hi,

I was trying to run a BSSE calculation using SO-DFT. I'm using NWCHEM version 7.0.2.

I'm studying a complex with Radium. No matter if the so parameters are included for the ghost radium atom or not, when running 'task sodft energy' the energy of the supermolecule is calculated but thereafter I run into the following error:

bsse_energy: rtdb_get of nopen failed

The same calculation runs when I use DFT instead of SO-DFT. I don't get such error.

/Ran

[Edoardo Aprà]

Could you post the input and output files?

[ran friedman]

Please see attached.

[ran friedman]

Any idea?

[Daniel Mejia Rodriguez]

I believe that the latest master branch has a fix for this issue (see commit https://github.com/nwchemgit/nwchem/commit/ad55d487e6927fbca12895d35d90e75e09bc7e07)

Daniel

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[Researcher Joe]

Nice. Can you tell the source of your: basis set, ECP and SO-ECP for Ra?

Thanks.

[Edoardo Aprà]

The source for ECP and SO-ECP data is 

https://www.tc.uni-koeln.de/cgi-bin/pp.pl?language=en,format=molpro,element=Ra,job=getecp,ecp=ECP78MDF

See the NWChem documentation for the conversion recipe at

https://nwchemgit.github.io/ECP.html#spin-orbit-ecps

[Researcher Joe]

Thank you Edoardo!