optimization with DEL

optimization with DEL

Postby michaelm » Sun Mar 24, 2019 12:25 am

Dear all,

In this work, some interactions were deleted and the geometry is optimized "using NBO-DEL and OPT options implemented in the NBO method".


I have no problem with using DEL to delete some interactions. But I did not find information about optimization with DEL in the manual. Can anyone kindly instruct me? Is it possible with NBO6 and G09W?

Thank you very much.

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Re: optimization with DEL

Postby ericg » Mon Apr 01, 2019 11:16 am


See the last section of the deletions tutorial on the NBO7 website:


This tutorial shows how you can use NBO deletions with optimization to examine the influence of delocalization on geometry. This works well for Gaussian with either NBO6 or NBO7.

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