New answers tagged quantum-chemistry
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How to display atomic charges from MOPAC calculation?
Both Jmol and Avogadro can color atoms by their partial charges provided that you have a way of passing that information to the GUI. MOPAC has a special output format to pass orbital and partial ...
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Accepted
How to compute solvent reorganization energy in Marcus' non-equilibrium approach?
In SI units then conversion.
see Harrison et al Chemical Physics 116 (1987) 429-448 for equations
...
3
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Can geometry of a molecule change when the spin-orbit coupling is taken into account?
"I am getting different relaxed lattice constants when I take SOC into account and when I neglect it."
That sounds correct. I would be surprised if the lattice constants remained precisely ...
4
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Mulliken Labels: How do I tell apart E, doubly degenerate, symmetry apart from T, triply degenerate, symmetry for a molecular orbital?
First of all — it should be noted that this is not a unique representation of the $\mathrm{e_g}$ set. You can take any two linear combinations of these two orbitals (i.e. add and subtract them), and ...
5
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Mulliken Labels: How do I tell apart E, doubly degenerate, symmetry apart from T, triply degenerate, symmetry for a molecular orbital?
In point groups with three fold or higher axis of symmetry ($C_n$ where $n>2$) there is the possibility of degeneracy, in other words rotation about a horizontal axis and about a vertical one have ...
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