Multiwfn
Author: a | 2025-04-24
multiwfn latest versions: 3.8. multiwfn architectures: amd64. multiwfn linux packages: pkg Run Multiwfn with wavefunction file as input. Multiwfn wavefunction_file. Tips: You can put all the desired options for Multiwfn calculations in a file Topological_analysis.inp, and load it once from command line: Multiwfn wavefunction_file Topological_analysis.inp output_Multiwfn.out
EDA with Multiwfn / Multiwfn and wavefunction analysis / Multiwfn
Dear Prof. LuI 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 sobEDANumber of fragments: 2Charge and spin multiplicity of fragment 1: 0 1Indices of atoms in fragment 1: 1-305,307-310,312-316,320-325,332-335,342-357Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)Running: /libs/G16A03/g16/g16 fragment1.outFinished successfully!Running: formchk fragment1.chk fragment1.fchEnergy components of fragment 1:E_tot = -9073.91329240 HartreeE_T = 8874.388697 HartreeE_els = -16696.97158640 HartreeE_x = -1188.381678 HartreeE_c = -62.948725 HartreeE_disp = 0 HartreeCharge and spin multiplicity of fragment 2: 0 1Indices of atoms in fragment 2: 306,311,317-319,326-331,336-341,358-368Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf)Running: /libs/G16A03/g16/g16 fragment2.outFinished successfully!Running: formchk fragment2.chk fragment2.fchEnergy components of fragment 2:E_tot = -3037.76710276 HartreeE_T = 3034.565103 HartreeE_els = -5910.20008976 HartreeE_x = -156.304736 HartreeE_c = -5.827380 HartreeE_disp = 0 HartreeGenerating fch file of promolecular state via Multiwfn (promol.fch)Running: unfchk promol.fch promol.chkGenerating Gaussian input file of promolecular state via Multiwfn (promol.gjf)Running: /libs/G16A03/g16/g16 promol.outFinished successfully!Energy components of promolecular state:E_tot = -12112.0777427 HartreeE_T = 11908.953801 HartreeE_els = -22607.3780557 HartreeE_x = -1344.820008 HartreeE_c = -68.833480 HartreeE_disp = 0 HartreeGenerating Gaussian input file of final state (final.gjf)Running: /libs/G16A03/g16/g16 final.outFinished successfully!Energy components of final state:E_tot = -12111.7861984 HartreeE_T = 11909.537623 HartreeE_els = -22607.6593914 HartreeE_x = -1344.829591 HartreeE_c = -68.834839 HartreeE_disp = 0 HartreeFrozen state energy: Hartree****************************** Final results ******************************Total interaction energy: -66.39 kcal/molPhysical components of interaction energy derived by sobEDA:Electrostatic (E_els): -129.51 kcal/molExchange (E_x): -83.83 kcal/molPauli repulsion (E_rep): 7600449.90 kcal/molExchange-repulsion (E_xrep = E_x + E_rep): 7600366.07 kcal/molOrbital (E_orb): 0.00 kcal/molDFT correlation (E_DFTc): -36.00 kcal/molDispersion correction (E_dc): 0.00 kcal/molCoulomb correlation (E_c =. multiwfn latest versions: 3.8. multiwfn architectures: amd64. multiwfn linux packages: pkg Run Multiwfn with wavefunction file as input. Multiwfn wavefunction_file. Tips: You can put all the desired options for Multiwfn calculations in a file Topological_analysis.inp, and load it once from command line: Multiwfn wavefunction_file Topological_analysis.inp output_Multiwfn.out Q: Where can I obtain latest Multiwfn program and manual? A: The Multiwfn official website is all resources related to Multiwfn can be freely gfortran-compatible MultiWFN. Contribute to foxtran/MultiWFN development by creating an account on GitHub. Citing Multiwfn. The following original papers of Multiwfn must be cited if Multiwfn is used in your work: Tian Lu, Feiwu Chen, Multiwfn: A multifunctional wavefunction analyzer, J. Comput.Chem, 33, (2025) DOI: 10.1002/jcc. Tian Lu, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn, J. Chem. Phys, 161, (2025) DOI: The Multiwfn version corresponding to this document is the 3.7(dev) updated on Feb-24. If you have any question about using Multiwfn, please feel free to post on Multiwfn officialComments
Dear Prof. LuI 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 sobEDANumber of fragments: 2Charge and spin multiplicity of fragment 1: 0 1Indices of atoms in fragment 1: 1-305,307-310,312-316,320-325,332-335,342-357Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)Running: /libs/G16A03/g16/g16 fragment1.outFinished successfully!Running: formchk fragment1.chk fragment1.fchEnergy components of fragment 1:E_tot = -9073.91329240 HartreeE_T = 8874.388697 HartreeE_els = -16696.97158640 HartreeE_x = -1188.381678 HartreeE_c = -62.948725 HartreeE_disp = 0 HartreeCharge and spin multiplicity of fragment 2: 0 1Indices of atoms in fragment 2: 306,311,317-319,326-331,336-341,358-368Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf)Running: /libs/G16A03/g16/g16 fragment2.outFinished successfully!Running: formchk fragment2.chk fragment2.fchEnergy components of fragment 2:E_tot = -3037.76710276 HartreeE_T = 3034.565103 HartreeE_els = -5910.20008976 HartreeE_x = -156.304736 HartreeE_c = -5.827380 HartreeE_disp = 0 HartreeGenerating fch file of promolecular state via Multiwfn (promol.fch)Running: unfchk promol.fch promol.chkGenerating Gaussian input file of promolecular state via Multiwfn (promol.gjf)Running: /libs/G16A03/g16/g16 promol.outFinished successfully!Energy components of promolecular state:E_tot = -12112.0777427 HartreeE_T = 11908.953801 HartreeE_els = -22607.3780557 HartreeE_x = -1344.820008 HartreeE_c = -68.833480 HartreeE_disp = 0 HartreeGenerating Gaussian input file of final state (final.gjf)Running: /libs/G16A03/g16/g16 final.outFinished successfully!Energy components of final state:E_tot = -12111.7861984 HartreeE_T = 11909.537623 HartreeE_els = -22607.6593914 HartreeE_x = -1344.829591 HartreeE_c = -68.834839 HartreeE_disp = 0 HartreeFrozen state energy: Hartree****************************** Final results ******************************Total interaction energy: -66.39 kcal/molPhysical components of interaction energy derived by sobEDA:Electrostatic (E_els): -129.51 kcal/molExchange (E_x): -83.83 kcal/molPauli repulsion (E_rep): 7600449.90 kcal/molExchange-repulsion (E_xrep = E_x + E_rep): 7600366.07 kcal/molOrbital (E_orb): 0.00 kcal/molDFT correlation (E_DFTc): -36.00 kcal/molDispersion correction (E_dc): 0.00 kcal/molCoulomb correlation (E_c =
2025-04-15