Hi,

I want to do a NBO analysis about some organometallic compounds, but it seemed that the NBO progam inserted in Gaussian03(or Gaussian98) have some problems about this kind of complex. I have used ADF to do some orbital analysis, it got some exciting results for our system, but it was not a strong proof for the Kohn-Sham orbitals have some ambiguous meanings, so I want to do a NBO analysis using the Kohn-Sham orbital or wavefuntion it generated. I bought the program NBO5.0 and want to do the analysis, but it has no interface for ADF program package. I don't know if the NBO analysis will be available in the future, it can strength much the analysis ability of ADF.

BTW: It seemed that SCM have the NBO source code, is the product of ADF/NBO developing ? Thanks for your attention.

Best wishes,
WangBw

the State Key lab of Rare Earth
Peking University, China

bingwuwang_at_vip.sina.com
Received on 2003-10-06 15:33:19