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Published 20 hours ago • verified publisher icon grimme-lab

About interfacing with NBO

Open xiki-tempula opened this issue 3 years ago • 3 comments
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I wonder if it is possible to interface with the NBO? I'm interested in bond order matrix, number of bonds per atom and the lone pair for each atom. Thanks.

The first two are covered with -wbo but I don't think the LP is covered in the current xTB.

xiki-tempula avatar Feb 22 '22 10:02 xiki-tempula

You would have to localize the orbitals with xtb using the --lmo runmode.

awvwgk avatar Feb 22 '22 11:02 awvwgk

@awvwgk Thank you. I wonder if it would be better to have a paragraph of interfacing with NBO in the documentation? Or even better if we could just do -NBOEXE path/to/nbo7/bin/nbo7.i4.exe to run NBO.

xiki-tempula avatar Feb 22 '22 11:02 xiki-tempula

@awvwgk I wonder if there is any functionality in xTB allows one to get the number of LP for each atom? Thanks.

xiki-tempula avatar Mar 23 '22 11:03 xiki-tempula