The excited-state energies (and their spin states) of the molecule can be computed with the Hartree-Fock (TDHF) method.
First, we define the molecule's geometry with the MolecularGeometry command
Second, we plot uracil with the PlotMolecule command
Finally, we compute the excited-state energies and their spin states
By double clicking the output matrices above, the results can be viewed in a Matrix Browser with options to export the data.
The spin states can also be displayed in a fancy table by setting the optional keyword showtable to true
State
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Spin
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Triplet
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Triplet
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Triplet
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Triplet
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Singlet
|
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Triplet
|
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Singlet
|
|
Singlet
|
|
Triplet
|
|
Singlet
|
|
Singlet
|
|
Singlet
|
|
|
The number of states computed can be controlled with the keyword nstates; i.e., nstates=1 computes 1 singlet and 1 triplet state
State
|
Spin
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|
Triplet
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|
Singlet
|
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