DFT fon Calculation Error

[Tanvir ur Rahman Chowdhury]

Hello,

Following the example of a carbon atom in the manual, I am trying to do fractional occupation calculations for Boron and Florine atoms.

For the boron atom, I have to put 1/6 electrons in the three valence orbitals of the alpha channel and 1/6 electrons in the three valence orbitals of the beta channel.

dft

odft

fon alpha partial 3 electrons 0.5 filled 2

fon beta partial 3 electrons 0.5 filled 2

end 

For the boron atom, I have to put 5/6 electrons in the three valence orbitals of the alpha channel and 5/6 electrons in the three valence orbitals of the beta channel.

dft

odft

fon alpha partial 3 electrons 0.5 filled 2

fon beta partial 3 electrons 0.5 filled 2

end 

Both of these triggers an error saying, "no. of electrons and multiplicity not compatible"

I appreciate your suggestions/comments.

Thanks in advance.

[Tanvir ur Rahman Chowdhury]

A  little correction. For Florine, I meant,

dft

odft

fon alpha partial 3 electrons 2.5 filled 2

fon beta partial 3 electrons 2.5 filled 2

end

[Edoardo Aprà]

You need specify the multiplicity for molecules with an odd number of electrons, since NWChem always assumes a singlet state. NWChem will stop with the error message you reported, instead, when an odd number of electrons is present

https://nwchemgit.github.io/Density-Functional-Theory-for-Molecules.html#odft-and-mult-open-shell-systems