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".

https://www.sciencedirect.com/science/article/abs/pii/S0009261404007171?via%3Dihub

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.

Michael
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Re: optimization with DEL

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

Michael,

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

http://nbo7.chem.wisc.edu/tut_del.htm

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.

Eric
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