Multiwfn forum / Unusually large total interaction energy in EDA output

Re: Unusually large total interaction energy in EDA output

dummy@example.com (sobereva) — Thu, 13 Nov 2025 14:36:13 +0000

There are many possible ways to facilitate SCF convergence, I have a blog article to discuss this point: http://sobereva.com/61 (written in Chinese, you may use Google translator)

Re: Unusually large total interaction energy in EDA output

dummy@example.com (Kalyan) — Thu, 13 Nov 2025 11:08:47 +0000

Dear Prof. Lu,

Thank you for the response.

Without Scf=xqc, the job does not reach normal termination. Could you please help me find a way to achieve normal termination.

Re: Unusually large total interaction energy in EDA output

dummy@example.com (sobereva) — Wed, 12 Nov 2025 18:28:59 +0000

scf=xqc should not be used. The sobEDA.sh script cannot properly extract data from output of quadratic convergence (QC) algorithm.

Unusually large total interaction energy in EDA output

dummy@example.com (Kalyan) — Wed, 12 Nov 2025 13:14:44 +0000

Dear Prof. Lu,

I recently performed an (EDA), but obtained extremely large interaction energies. I would like to understand the possible reasons behind these unusually high values.

*************************
***** Final results *****
*************************

Total interaction energy: -792852.24 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): 1882107.91 kcal/mol
Exchange (E_x): -70.49 kcal/mol
Pauli repulsion (E_rep): 242.07 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 171.59 kcal/mol
awk: fatal: cannot open file `-.15016239557' for reading (No such file or directory)
DFT correlation (E_DFTc): -16.55 kcal/mol
Dispersion correction (E_dc): -7.57 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -24.13 kcal/mol

The following files were used in the calculation:

template.txt

system.txt

fragment.txt