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Questions tagged [orbitals]

For questions about properties and types of orbitals

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Is the formula of a Dyson orbital independent of whether there is degeneracy or not in the HOMO of the neutral?

A Dyson orbital is defined as: $$ \textrm{Dy}(x) = \int dx_1 \ldots dx_{N-1} \, (\Psi^+(x_1,\ldots,x_{N-1}))^* \, \Psi^0(x_1,\ldots,x_{N-1}, x),\tag{1} $$ where $\Psi^0$ and $\Psi^+$ are the total ...
nougako's user avatar
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4 votes
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How to evaluate excited state MO coefficients using Dalton Pacakge?

I need the excited state (T1) wavefunction associated with my benzene molecule, but even after trying multiple times using multiple input formats, I am not able to find the correct input to evaluate ...
compcal's user avatar
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