How to do an unrestrained dft calculation


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What I have to give in dft directive to force NWChem to do an unrestrained dft calculation?
Do I have to provide how many alpha and beta orbitals, or NWChem can do I automatic?
For a system with odd number of electrons, NWChem does what kind of dft, restrained or unrestrained one?

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Open-shell DFT will be by default unrestricted. You can always set odft in the dft block, see http://nwchemgit.github.io/index.php/Density_Functional_Theory_for_Molecules#ODFT_and_MULT_-...

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Quote:Neil Oct 21st 5:37 pm
What I have to give in dft directive to force NWChem to do an unrestrained dft calculation?
Do I have to provide how many alpha and beta orbitals, or NWChem can do I automatic?
For a system with odd number of electrons, NWChem does what kind of dft, restrained or unrestrained one?


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