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saeed_E

Member

Registered: 2019-12-21

Posts: 237

sobEDA analysis using unavailable functional

Dear Tian,

Please suppose one wants to perform a sobEDAW analysis on a weakly bonded complex at M06-2X-D3(0)/6-311++G(d,p) level. As you know better than me, this functional and basis set has not already been included in the "sobEDA.sh" script. In addition, neither the M06-2X-D3(0) functional nor 6-311++G(d,p) basis set was found in Tables 1 and 2 of the corresponding article you published to extract out value of c, a, and r parametrs. If possible, please let me know how M06-2X-D3(0)/6-311++G(d,p) level could be used for a sobEDAW analysis.

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,767

Website

Re: sobEDA analysis using unavailable functional

Dear Saeed,

Just use other functionals. There is no absolute reason to use M06-2X to study weak interaction. As shown in Phys. Chem. Chem. Phys. 2017, 19, 32184, BHandHLYP-D3(BJ) or B3LYP-D3(BJ) also works fairly well for studying weak interaction energies. You can use M06-2X to estimate interaction energy, while use sobEDAw with BHandHLYP-D3(BJ) or B3LYP-D3(BJ) to provide insight into the components of the interaction energy, there is no evident inconsistency. Usually, the interaction energies obtained by the functionals are very close with each other.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: sobEDA analysis using unavailable functional

Dear Tian,
Too many thanks for your highly kind attention to prompt reply with nice and very informative comment, my nice friend.
Indeed, I am studying some reactions through ASM (activation strain model) analysis in the presence various solvents both implicitly and explicitly. Some of solvents, as you know much better than me, are able to form hydrogen bonds (HB) with reactants when they are employed explicitly. I am interested to consider such HB along solvation process. My computation level is M06-2X-D3(0)/6-311++G(d,p) and total strain, interaction, and solvation energies were computed at this level. For reactions which are under interaction energy control, we have to decompose interaction energy to its different components. Based on your nice comments and if my understanding is not wrong, while the value of Delta_E(strain,tot) and Delta_E(int) have been computed at a given level, we are allowed to decompose Delta_E(int) into its components using a completely different functional and basis set. Is it quite true?

Sincerely yours,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,767

Website

Re: sobEDA analysis using unavailable functional

It is true.

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: sobEDA analysis using unavailable functional

Thank you very very much.
Saeed