Multiwfn forum

Louischarlc0

Member

Registered: 2020-07-21

Posts: 63

coordinating atoms

Dear Prof Lu

When I perform the NOCV analysis then I receive this message
Error: Atom 1 of this fragment has evidently different coordinate to the corresponding atom ( 1 ) of the whole system!
X,Y,Z of atom 1 in this fragment: 0.07219 -2.10597 0.08904 Angstrom
X,Y,Z of atom 1 in whole system: 15.38680 7.32820 7.74390 Angstrom

How can I circumvent it?

Thanks in advance

Regards
Louis-Charl

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: coordinating atoms

Dear Louis-Charl,

In this analysis, the fragment coordinates should be directly extracted from the optimized complex coordinate, then conduct a single point task (its geometry should not be further optimized). In addition, if you use Gaussian, nosymm keyword should be used during the single point task to avoid Gaussian automatically translating and reorientating the fragment coordinate.

Best regards,

Tian