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Re^2: How to find effective electronic coupling matrix element?


Dear Sanya,

for dispersion correction, is RHF/MP2 good enough? I found several techniques which accounts for long-range electron-electron interactions, like employing the dispersion corrected non-local functional B97XD, or taking long-range corrected hybrid density functionals, and still searching for dispersion correction in Firefly.

Let I have monomer A and monomer B. In order to optimize geometries of those minima, I should optimize dimer consists of charged A and neutral B and also optimize dimer consists of neutral B and charged A, is it right? If I wish to localize the charged species, it means that I have to localize orbitals by something like BOYS?

For region like minima in the upper parabolic curve and saddle point  on the figure, it means that half of the charged is moved from charged species into neutral species, and this is related to electronic polarization. Could we set the electronic polarization for this "half charge" system? Or maybe there is more preferable technique?

I would really appreciate for any help.

Best regards

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