Multiwfn forum

ducly

Member

Registered: 2024-11-04

Posts: 3

sobEDA analysis

Dear Prof. Lu

I are learning and trying to apply the sobEDA from Multiwfn to analyze the TS of my reaction. However, I got a result that is quite not right. I got a very large Pauli Repulsion Component and the Orbital Energy is 0. I don't know if it is normal or not.

Thank you so much,

Best regards,
Duc

Ps. this is the result I got out from sobEDA

Number of fragments: 2

Charge and spin multiplicity of fragment 1: 0 1
Indices of atoms in fragment 1: 1-305,307-310,312-316,320-325,332-335,342-357
Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)
Running: /libs/G16A03/g16/g16 < fragment1.inp &> fragment1.out
Finished successfully!
Running: formchk fragment1.chk fragment1.fch
Energy components of fragment 1:
E_tot = -9073.91329240 Hartree
E_T = 8874.388697 Hartree
E_els = -16696.97158640 Hartree
E_x = -1188.381678 Hartree
E_c = -62.948725 Hartree
E_disp = 0 Hartree

Charge and spin multiplicity of fragment 2: 0 1
Indices of atoms in fragment 2: 306,311,317-319,326-331,336-341,358-368
Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf)
Running: /libs/G16A03/g16/g16 < fragment2.inp &> fragment2.out
Finished successfully!
Running: formchk fragment2.chk fragment2.fch
Energy components of fragment 2:
E_tot = -3037.76710276 Hartree
E_T = 3034.565103 Hartree
E_els = -5910.20008976 Hartree
E_x = -156.304736 Hartree
E_c = -5.827380 Hartree
E_disp = 0 Hartree

Generating fch file of promolecular state via Multiwfn (promol.fch)
Running: unfchk promol.fch promol.chk
Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf)
Running: /libs/G16A03/g16/g16 < promol.gjf &> promol.out
Finished successfully!
Energy components of promolecular state:
E_tot = -12112.0777427 Hartree
E_T = 11908.953801 Hartree
E_els = -22607.3780557 Hartree
E_x = -1344.820008 Hartree
E_c = -68.833480 Hartree
E_disp = 0 Hartree

Generating Gaussian input file of final state (final.gjf)
Running: /libs/G16A03/g16/g16 < final.gjf &> final.out
Finished successfully!
Energy components of final state:
E_tot = -12111.7861984 Hartree
E_T = 11909.537623 Hartree
E_els = -22607.6593914 Hartree
E_x = -1344.829591 Hartree
E_c = -68.834839 Hartree
E_disp = 0 Hartree
Frozen state energy:  Hartree

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

Total interaction energy:    -66.39 kcal/mol

Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els):   -129.51 kcal/mol
Exchange (E_x):    -83.83 kcal/mol
Pauli repulsion (E_rep): 7600449.90 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 7600366.07 kcal/mol
Orbital (E_orb):      0.00 kcal/mol
DFT correlation (E_DFTc):    -36.00 kcal/mol
Dispersion correction (E_dc):      0.00 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc):    -36.00 kcal/mol

Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: sobEDA analysis

I need your full input files to figure out the reason

ducly

Member

Registered: 2024-11-04

Posts: 3

Re: sobEDA analysis

Dear Prof. Liu

I am so sorry for the late response. I did not see your response. The attachment here is the input and the result I obtain from the sobEDA analysis.

https://drive.google.com/drive/u/1/fold … Yqmn9REZyM

Thank you so much for helping me look at this.

Best regards,
Duc

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: sobEDA analysis

Dear Duc,

The atom indices in the two fragments are not contigouous. Please look at atom 198, it is in the large molecule, but it was set to fragment 2 (which should completely correspond to the small molecule).

In addition, implicit solvation model should not be used when performing sobEDA. The solvent contribution should be manually calculated, please check the paragraph "Solvation effect: influence of solvation effect on ..." in page 7025 of sobEDA original paper. In other words, sobEDA.sh can only be directly used to carry out energy decomposition analysis in gas phase.

Best,

Tian

ducly

Member

Registered: 2024-11-04

Posts: 3

Re: sobEDA analysis

Dear Prof. Lu

Thank you so much for your response. I have remove the CPCM model. The dispersion energy was missing because I forgot to include keword p at the input line.

Agian, thank you so much. It works for me now.

Best regards,
Duc