Multiwfn forum

Kalyan

Member

Registered: 2025-11-12

Posts: 2

Unusually large total interaction energy in EDA output

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

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,148

Website

Re: Unusually large total interaction energy in EDA output

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

Kalyan

Member

Registered: 2025-11-12

Posts: 2

Re: Unusually large total interaction energy in EDA output

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.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,148

Website

Re: Unusually large total interaction energy in EDA output

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)