Spin density for arbitrary CI

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Dear all,

I want to generate a CUBE file for spin density of a root of CISDTQ. Is NWChem capable of that?

Thanks in advance,
Ilya

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Ilva,

I'm sorry but the CI does not generate first-order density matrices, i.e. natural orbitals that you could use to generate spin densities.

Thanks,

Bert

Quote: May 3rd 12:13 pm
Dear all,

I want to generate a CUBE file for spin density of a root of CISDTQ. Is NWChem capable of that?

Thanks in advance,
Ilya


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