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B3LYP orbitals
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Topic: B3LYP orbitals (Read 4902 times)
tayed
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B3LYP orbitals
«
on:
April 12, 2012, 05:08:52 PM »
Hi everybody,
I'm trying to do two component-calculation with the hybrid functional B3LYP.
How can i have the orbital occupation at this level of calculation ?
Thanks in advance.
Best ragards
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Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools
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B3LYP orbitals