Multiwfn forum

Abdullah

Member

Registered: 2021-01-28

Posts: 31

BSSE corrected binding Gibbs free energies

BSSE corrected binding electronic energies are calculated by adding BSSE correction to the binding energy. Do the BSSE corrected binding Gibbs free energies are calculated in similar manner by adding the BSSE correction value we get from counterpoise single point energy calculation to the binding Gibbs free energy i.e., delta_G_BSSE-corrected = delta_G + E_BSSE-correction

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

It is correct.

Abdullah

Member

Registered: 2021-01-28

Posts: 31

Re: BSSE corrected binding Gibbs free energies

Thanks sir

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: BSSE corrected binding Gibbs free energies

I had a question regarding BSSE corrected binding energy.
I want to calculate BSSE corrected binding energy of say A+B----> AB
I have the energies of molecules A, B and complex AB.
So, del E' = E(AB) - E(A)- E(B).
I then run a job in gaussian with type 'energy' and counterpoise=2. The .log file contains 'BSSE energy = 0.015554255487'
Will the BSSE corrected binding energy be delE'+ 0.015554255487 ?

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: BSSE corrected binding Gibbs free energies

My another question is
While running the job with type 'energy' and counterpoise=2, can I add out=wfn to get the .wfn file which will be used for Non-covalent interaction (NCI) analysis in Multiwfn? Or do I have to run two separate jobs- one for counterpoise=2 and another for wfn file which will be used for Non-covalent interaction (NCI) analysis ?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

I had a question regarding BSSE corrected binding energy.
I want to calculate BSSE corrected binding energy of say A+B----> AB
I have the energies of molecules A, B and complex AB.
So, del E' = E(AB) - E(A)- E(B).
I then run a job in gaussian with type 'energy' and counterpoise=2. The .log file contains 'BSSE energy = 0.015554255487'
Will the BSSE corrected binding energy be delE'+ 0.015554255487 ?

It is correct.

By the way, if your Gaussian version is not too old, counterpoise task will directly give you "complexation energy", it is just the interaction energy corrected by BSSE.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

My another question is
While running the job with type 'energy' and counterpoise=2, can I add out=wfn to get the .wfn file which will be used for Non-covalent interaction (NCI) analysis in Multiwfn? Or do I have to run two separate jobs- one for counterpoise=2 and another for wfn file which will be used for Non-covalent interaction (NCI) analysis ?

Please do not try to produce wavefunction file using counterpoise task. Counterpoise task should only be used to evaluate BSSE correction energy and corrected interaction energy.

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: BSSE corrected binding Gibbs free energies

Thank you very much sir.

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: BSSE corrected binding Gibbs free energies

Can I use out =wfn with job type energy and pop=(full,nbo) in gaussian to generate the .wfn file for NCI analysis?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

Can I use out =wfn with job type energy and pop=(full,nbo) in gaussian to generate the .wfn file for NCI analysis?

You can.

Anjali Ganai

Member

Registered: 2022-08-17

Posts: 13

Re: BSSE corrected binding Gibbs free energies

Thanks a lot.

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: BSSE corrected binding Gibbs free energies

Dear prof.Tian Lu

How can I calculate the mixture of solvent in gaussian? How will I specify the mixture of solvents in gaussian inputs? also, How can I calculate free Gibbs G salvation with different mole fractions?

Best regards
Behnam Dehbandi

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

Dear prof.Tian Lu

How can I calculate the mixture of solvent in gaussian? How will I specify the mixture of solvents in gaussian inputs? also, How can I calculate free Gibbs G salvation with different mole fractions?

Best regards
Behnam Dehbandi

Dear Behnam Dehbandi,

You can specify mixed solvent by customizing static dielectric constant, for example

#p B3LYP/6-31G* scrf=read test 0 1 C 0.00000000 0.00000000 -0.52887900 H 0.00000000 0.93777000 -1.12367000 O 0.00000000 0.00000000 0.67757700 H 0.00000000 -0.93777000 -1.12367000 eps=18.5

Where 18.5 is static dielectric constant of mixed solvent, which can be estimated as dielectric constant of each kind of solvent weighted by their volumes.

I don't well understand your second question.

Best,

Tian

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: BSSE corrected binding Gibbs free energies

Dear prof.Tian Lu
How can I calculate the static dielectric constant of mixed solvent in gaussian?
Best regards
Behnam Dehbandi

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

Dear Behnam Dehbandi,

Static dielectric constant is not calculated by Gaussian, but should be specified by user in Gaussian input file. As you know volume ratio of different solvents and static dielectric constant of each kind of pure solvent, you can directly estimate static dielectric constant of mixed solvent.

Best,

Tian

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: BSSE corrected binding Gibbs free energies

Dear prof.Tian Lu

I would like to calculate (eps=??) for mixed solvents such as binary solvent (DMSO: Water=9:1 v/v).

Best regards
Behnam Dehbandi

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: BSSE corrected binding Gibbs free energies

Dear Dehbandi,

eps(mixed) = eps(water)*0.1 + eps(DMSO)*0.9
where eps(water) and eps(DMSO) can be directly found from Gaussian manual.

Best,

Tian

behnam12

Member

Registered: 2020-02-26

Posts: 11

Re: BSSE corrected binding Gibbs free energies

Thanks a lot.