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    #1 2024-11-04 03:03:58

    ducly
    Member
    Registered: 2024-11-04
    Posts: 5

    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!

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    #2 2024-11-04 13:45:37

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 2,014
    Website

    Re: sobEDA analysis

    I need your full input files to figure out the reason

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    #3 2024-11-11 12:52:28

    ducly
    Member
    Registered: 2024-11-04
    Posts: 5

    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

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    #4 2024-11-11 14:57:59

    sobereva
    Tian Lu (Multiwfn developer)
    From: Beijing
    Registered: 2017-09-11
    Posts: 2,014
    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

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    #5 2024-11-11 23:15:41

    ducly
    Member
    Registered: 2024-11-04
    Posts: 5

    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

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