Calculate Element 118 (Uuo/Og) with MRCC

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2 years 6 months ago - 2 years 6 months ago #357 by pjerabek
Dear MRCC developers/users,

I'd like to utilize MRCC in standalone mode to calculate non-relativistic single-reference CC singlepoint energies of element 118 (Uuo/Og). As far as I can tell, that should be possible by modifying a few files.

I've put together an overview of the changes that have to be made from my point of view in the attached text file. Do you think I've caught everything or did I miss some places where adjustments are needed, too?

Help would be very appreciated! :cheer:

Many thanks and best wishes,

Paul
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Last edit: 2 years 6 months ago by pjerabek.

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2 years 6 months ago #358 by jcsontos
Dear Paul,

regarding the optim.f90 file
in addition to your modification of the function "get_atomic_number(atsymbol)"
you should also modify the following two functions,
"get_cov_radius(atnum)" and "get_atomic_mass(atnum)"

Best,
Jozsef
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2 years 6 months ago #359 by kallay
... and you should also create a file named Og in the BASIS directory where you put the basis sets for the element.
Anyway, thank you for these changes. We will also make them in the development version, and they will be available in the next public release.

Best regards,
Mihaly Kallay
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2 years 6 months ago - 2 years 6 months ago #360 by pjerabek
Many thanks to both of you!

I was able to calculate Og with a modified MRCC version.

Best,
Paul
Last edit: 2 years 6 months ago by pjerabek.

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