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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
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
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!
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