New answers tagged computational-chemistry
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Geometry Optimizations for Excited States
TDDFT can be used both for determining excited state energies at a particular geometry as well as to optimize the structure on a particular excited state's potential energy surface (PES).
As you ...
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TDDFT Results - Excitation Energies
TLDR;
Those numbers you’re seeing next to each orbital transition are basically showing you how strongly that particular “jump” (from one orbital to another) contributes to the overall excited state. ...
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Molecular orbitals in complex aromatic systems
There are several nodes (in white):
Not much different than benzene. All MOs have a node in the plane of the atoms, and as you go to higher energy MOs, more and more nodes perpendicular to that (in ...
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