I have a system containing two aromatic molecules. One of them contains a functional group with a lone pair. I want to calculate the interaction energy in details. I used PSI4 to perform SAPT2+ calculation and found the interaction energy classified into electrostatic, induction, exchange and dispersion.
Now I would like to calculate how much of the interaction energy is originated from dipole-pi interaction and how much is from pi-pi stacking. Is there any way to calculate this information?
is it possible to calculate pi-pi and dipole-pi interactions separately? I do not think so.
In the last version of PSI4 was introduced the F/I-SAPT modul. Using this you can further decompose the interaction energy in terms of different fragments. Maybe it helps you, but it is impossible to simply decompose the energy in such a terms that you have proposed.
We address the reliability of various more approximate quantum chemical schemes for different types of non covalent interactions in this paper:
Article The S66x8 benchmark for noncovalent interactions revisited: ...
Can we compare the results obtained by SAPT(0) by Psi4 and EDA-NOCV by ADF? I mean, I want to compare the energy values (Electrostatic, Dispersion) obtained by EDA-NOCV method with SAPT method. I do not have ADF, but I have Psi4.
I can not use higher order SAPT in Psi4 since the system I am concerned with is open-shell system.
Any help?
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