Multiwfn forum

alessiomacorano

Member

Registered: 2023-12-19

Posts: 12

SAPT analysis in MULTIWFN

Dear Prof Tian Lu

First of all thank you so much for all your work of Multiwfn.

Actually, I'm working on modelling the π–π stacking between benzene dimers using the DFT (level of theory: 6-311+g(2d,2p) blyp empiricaldispersion=gd3), I would like to simply ask if there is any way in MULTIWFN to perfrom SAPT analysis on the optimized geometry?

I heard about the EDA energy decomposition analysis but I don't know the differences with SAPT.

Do you might have any suggestion ?

Thank you so much,
My best
Alessio

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,198

Website

Re: SAPT analysis in MULTIWFN

Dear Alessio,

Multiwfn doesn't support SAPT. However, if you have Gaussian 16, I highly recommend to use sobEDAw energy decomposition method, which can be realized via Multiwfn in combination with Gaussian 16. See J. Phys. Chem. A 2023, 127, 7023−7035 for original paper, and http://sobereva.com/soft/sobEDA_tutorial.zip for tutorial. sobEDAw can provide very similar information to that of high-order SAPT, while the cost is significantly lower.

Best regards,

Tian

alessiomacorano

Member

Registered: 2023-12-19

Posts: 12

Re: SAPT analysis in MULTIWFN

Dear Tian Lu

This is great, I will check on it.

Thank you so much

my best,

Alessio