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.
: http://molcas.org/documentation/manual/node86.html

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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