Re: About natural bond order analysis

[ Molcas user's WWWBoard ]

Posted by Luca De Vico on November 20, 2009 at 13:30:44:

In Reply to: About natural bond order analysis posted by Hui Chen on November 15, 2009 at 12:33:15:

Dear Hui Chen,

Unfortunately the code for the NBO analysis is currently based on the Lo-Prop code for retrieving a suitable density matrix. This, in turn, has as a requirement that ANO basis sets are used. At least for the moment, ANO are the only basis sets accepted for NBO analysis.


: 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?

Follow Ups:

Post a Followup



if B is 1s22s22p1, what is Li?



[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]