Fractional Occupation of Simple Molecules

[Tanvir ur Rahman Chowdhury]

Hello,

There are a couple of examples on the NWChem site about the calculations with fractional occupation numbers of simple atoms like Carbon. For instance, adding the line "fon partial 3 electrons 1.8 filled 2" in the dft module. How can I extend it to simple molecules like C2?

In other words, how can I do a fractional occupation calculation for molecules?

I would really appreciate it if you provide a simple example.

Thanks in advance.

[Niri Govind]

Hi Tanvir,

I have just replied to your other email on the occup block. You can specify fractional occupations with the occup block. It's also easier to use compared with the fon.

Best,

-Niri

Niri Govind

PNNL

niri....@pnnl.gov

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