New answers tagged quantum-chemistry
1
vote
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 ...
- 166
1
vote
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
...
- 30k
3
votes
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 ...
- 1,409
4
votes
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 ...
- 71.1k
5
votes
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 ...
- 30k
Top 50 recent answers are included