Re: How to calculate the Effective Bond Order?

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Posted by Thomas Bondo Pedersen on September 10, 2015 at 12:44:01:

In Reply to: How to calculate the Effective Bond Order? posted by Wenli Zou on September 09, 2015 at 11:54:37:

: Hi, in the manual, it was said that the Effective Bond Order (EBO) can be calculated.

In fact, the manual just says that the LOCNatural keyword gives natural occupation numbers and that these have "proven useful for Effective Bond Order analysis" - not that EBO analysis is done by the Localisation program.

: But I cannot find the EBO results in the output file. What is the keyword for EBO calculation? Thanks!

There is no such keyword.

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if B is 1s22s22p1, what is Li?



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