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is this Natural bond orbital (NBO) analysis for large-scale DFT calculation implemented in OpenMX3.8
Date: 2016/06/17 00:27
Name: Linus.Xing   <xingdh1@163.com>

I'm very intersted in the paper 'A method of orbital analysis for large-scale first-principles simulations '.


I'm wondering is this Natural bond orbital (NBO) analysis for large-scale DFT calculation implemented in OpenMX3.8 ? If so, could you please show me a tutorial or manual ?

Thank you very much.

Best Wishes
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Re: is this Natural bond orbital (NBO) analysis for large-scale DFT calculation implemented in OpenMX3.8 ( No.1 )
Date: 2016/06/23 13:39
Name: T. Ozaki

Hi,

How to perform the NBO analysis can be found at
http://www.openmx-square.org/openmx_man3.8/node98.html
In Ver. 3.8, the interaction energy based on NBO is not supported.

Regards,

TO
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