About natural bond order analysis

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Posted by Hui Chen on November 15, 2009 at 12:33:15:

Dear Molcas Developers and users,
I am trying to do natural bond order analysis with Molcas 7.2 program. However, I find that only when
ANO basis sets are used then could natural bond order analysis be done. So could anyone tell me if it is possible to do natural bond order analysis also with
basis sets like cc-pvXZ series?


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if B is 1s22s22p1, what is Li?

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