All Questions
3
questions
19
votes
3
answers
736
views
Do modern dispersion-corrected DFT methods give more accurate molecular geometries?
I was discussing with a colleague the use of modern dispersion-corrected density functionals. I take it almost as a given that the methods generally produce "better" (for some definition) geometries, ...
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22
votes
1
answer
970
views
DFT Code for Atoms : Sources
Some time ago I implemented the restricted and unrestricted Hartree-Fock methods. I had a lot of fun and I learned a lot. It goes without saying that Szabo and Ostlund's book "Modern Quantum Chemistry"...
user23061
8
votes
1
answer
2k
views
Difference between single point energy and dimerization energy
I am investigating potential energy surface characteristics of some electrostatic monomeric interactions e.g. $\ce{F-H}$...$\ce{F-H}$.
I'm using DFT and SCS-MP2 to perform the necessary calculations ...
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