【Multiwfn】计算RESP电荷

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【Multiwfn】计算RESP电荷

gaussian计算RESP只能用HF，或优化后计算，在此记录一个比较省时的方法

一、将Gaussian优化结果TM.chk转化为TM.fch文件

formchk TM.chk TM.fch

二、使用Multiwfn计算RESP电荷

1.加载TM.fch

Multiwfn TM.fch

将出现如下信息

                    ************ Main function menu ************0 Show molecular structure and view orbitals1 Output all properties at a point2 Topology analysis3 Output and plot specific property in a line4 Output and plot specific property in a plane5 Output and plot specific property within a spatial region (calc. grid data)6 Check & modify wavefunction7 Population analysis and atomic charges8 Orbital composition analysis9 Bond order analysis10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum12 Quantitative analysis of molecular surface13 Process grid data (No grid data is presented currently)14 Adaptive natural density partitioning (AdNDP) analysis15 Fuzzy atomic space analysis16 Charge decomposition analysis (CDA) and plot orbital interaction diagram17 Basin analysis                    18 Electron excitation analysis19 Orbital localization analysis     20 Visual study of weak interaction21 Energy decomposition analysis100 Other functions (Part 1)         200 Other functions (Part 2)300 Other functions (Part 3)

2.选择计算电荷模块

输入7

                    ************ Main function menu ************0 Show molecular structure and view orbitals1 Output all properties at a point2 Topology analysis3 Output and plot specific property in a line4 Output and plot specific property in a plane5 Output and plot specific property within a spatial region (calc. grid data)6 Check & modify wavefunction7 Population analysis and atomic charges8 Orbital composition analysis9 Bond order analysis10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum12 Quantitative analysis of molecular surface13 Process grid data (No grid data is presented currently)14 Adaptive natural density partitioning (AdNDP) analysis15 Fuzzy atomic space analysis16 Charge decomposition analysis (CDA) and plot orbital interaction diagram17 Basin analysis                    18 Electron excitation analysis19 Orbital localization analysis     20 Visual study of weak interaction21 Energy decomposition analysis100 Other functions (Part 1)         200 Other functions (Part 2)300 Other functions (Part 3)
7

按下enter，出现以下信息
再次输入18，选择RESP计算

                 ============== Population analysis ==============-2 Calculate interaction energy between fragments based on atomic charges-1 Define fragment0 Return1 Hirshfeld atomic charge2 Voronoi deformation density (VDD) atom population5 Mulliken atom & basis function population analysis6 Lowdin atom & basis function population analysis7 Modified Mulliken atom population defined by Ros & Schuit (SCPA)8 Modified Mulliken atom population defined by Stout & Politzer9 Modified Mulliken atom population defined by Bickelhaupt10 Becke atomic charge with atomic dipole moment correction11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)12 CHELPG ESP fitting atomic charge13 Merz-Kollmann (MK) ESP fitting atomic charge14 AIM atomic charge15 Hirshfeld-I atomic charge16 CM5 atomic charge17 Electronegativity Equalization Method (EEM) atomic charge18 Restrained ElectroStatic Potential (RESP) atomic charge19 Gasteiger (PEOE) charge18

按下enter，出现以下信息

             ------------ Calculation of RESP charges -------------1 Load list of conformer and weights from external file0 Return1 Start standard two-stage RESP fitting calculation2 Start one-stage ESP fitting calculation with constraints3 Set method and parameters for distributing fitting points, current: MK4 Set hyperbolic penalty and various other running parameters5 Set equivalence constraint in fitting, current: H in CH2 and CH36 Set charge constraint in fitting, current: No constraint7 Set the way of determining connectivity, current: Guess from bond length8 Toggle if loading fitting points and ESP values from Gaussian output file of pop=MK/CHELPG task with IOp(6/33=2) during the calculation, current: No9 Load additional fitting centers, current: None10 Choose the atomic radii used in fitting, current: Automatic11 Choose ESP type, current: Nuclear + Electronic
1

输入1直接进行计算，或输入其他选项进行调整
按下enter后开始计算

 Atomic radii used:Element:H      vdW radius (Angstrom): 1.200Element:C      vdW radius (Angstrom): 1.500Element:N      vdW radius (Angstrom): 1.500Element:O      vdW radius (Angstrom): 1.400Element:P      vdW radius (Angstrom): 1.800Element:S      vdW radius (Angstrom): 1.750Number of MK fitting points used:     25778Calculating ESP at fitting points, please wait...Note: Albeit current file type is fch/fchk/chk and "cubegenpath" parameter in settings.ini has been defined, the cubegen cannot be found, therefore electrostatic potential will still be calculated using internal code of MultiwfnThe ESP evaluation code based on LIBRETA is being used, also citing its original paper is recommended: Jun Zhang, J. Chem. Theory Comput., 14, 572 (2018)Progress: [##################################################]  100.00 %     /

最后选择y将输出文件保存到当前文件夹下

 Sum of charges:  -2.0000000000RMSE:    0.002349   RRMSE:    0.012980If outputting atom coordinates with charges to TM.chg in current folder? (y/n)
y