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Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Problem in EDA analysis

When I am doing an EDA analysis of a molecule [E{Mn(CO)4}5]2- where E= B, Al, Ga, In, Tl considering two fragments E3+ and [{Mn(CO)4}5]5-. When E is considered as Boron or Aluminium it gives a large value of Pauli repulsion but in the case of E= Ga, In, Tl EDA analysis shows zero value of Pauli repulsion. My query is whether I can publish this result in any reputed journal or calculation is wrong?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Problem in EDA analysis

I don't know how did you perform the EDA analysis, do you mean sobEDA? Please upload or send me input files and output file for checking. For a chemical bond, Pauli repulsion is always large, it should never be zero.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: Problem in EDA analysis

I have sent it on email.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Problem in EDA analysis

I recalculated your system using def2-SVP for C, O, Ga, only Mn use SDD. The sobEDA result looks normal:

Total interaction energy:  -1831.63 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els):   -935.60 kcal/mol
Exchange (E_x):    -36.20 kcal/mol
Pauli repulsion (E_rep):    170.01 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep):    133.81 kcal/mol
Orbital (E_orb):  -1002.25 kcal/mol
DFT correlation (E_DFTc):     -7.54 kcal/mol
Dispersion correction (E_dc):    -20.05 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc):    -27.59 kcal/mol

In the template.gjf you sent to me, Ga uses SDD. The key reason for your weird result I think is the SDD basis set embedded in Gaussian is too poor for Ga, there is even no d polarization function. Even def2-SVP is much better (at least there are d polarization functions). So, my suggestion is never using SDD for Ga, In, Tl, just using def2-TZVP for them like C and O.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: Problem in EDA analysis

Dear Multiwfn Developer,

I wanted to express my heartfelt thanks for taking the time to address my query regarding Pauli repulsion.
Thank you again for your kindness and expertise!

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: Problem in EDA analysis

Can I use the SDD basis set for Boron and Aluminium?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Problem in EDA analysis

Never use SDD (the built-in version in Gaussian) for main group elements, which lacks of polarization functions, making the result fairly poor. In addition, B and Al are not heavy elements, there is no benefit in using a pseudopotential basis set for them. If you are not very familar with basis sets, I suggest simply using def2 series of basis set.

Sumitkadam

Member

Registered: 2025-03-19

Posts: 10

Re: Problem in EDA analysis

Thank you sir