Pie-pie interactions are the kind of weak interaction. Is there any method to characterize these interaction via ab-initio calculation?
Yes. If you have very large systems, you can study them by dispersion-corrected density functional theory. If you only have medium-sized systems, you can go even further and study them with high-level wavefunction-based methods. Here I would recommend LPNO-CCSD. With LPNO-CCSD methods within the ORCA program system, you only have to modify one parameters to accurately describe van-der-Waals interactions.
New methods developed by Grimme group allow to obtain accurate binding energies for systems with non-bonded interactions. In my expierence, DFT-D3 with functionals as PBE, B-97 and standart basis set, as 6-31g(d,p) or DZP, VDZP, you obtain binding energies and distance parameters in close agreement with more expensive methods as MP2 with a low computational cost. It is important, in the case of DFT-D3, that correction be computed for final energies and gradients in optimization, which is automatically done by the ORCA program.
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