【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 orbitals
 1 Output all properties at a point
 2 Topology analysis
 3 Output and plot specific property in a line
 4 Output and plot specific property in a plane
 5 Output and plot specific property within a spatial region (calc. grid data)
 6 Check & modify wavefunction
 7 Population analysis and atomic charges
 8 Orbital composition analysis
 9 Bond order analysis
 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
 12 Quantitative analysis of molecular surface
 13 Process grid data (No grid data is presented currently)
 14 Adaptive natural density partitioning (AdNDP) analysis
 15 Fuzzy atomic space analysis
 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
 17 Basin analysis                    18 Electron excitation analysis
 19 Orbital localization analysis     20 Visual study of weak interaction
 21 Energy decomposition analysis
 100 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 orbitals
 1 Output all properties at a point
 2 Topology analysis
 3 Output and plot specific property in a line
 4 Output and plot specific property in a plane
 5 Output and plot specific property within a spatial region (calc. grid data)
 6 Check & modify wavefunction
 7 Population analysis and atomic charges
 8 Orbital composition analysis
 9 Bond order analysis
 10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
 11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
 12 Quantitative analysis of molecular surface
 13 Process grid data (No grid data is presented currently)
 14 Adaptive natural density partitioning (AdNDP) analysis
 15 Fuzzy atomic space analysis
 16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
 17 Basin analysis                    18 Electron excitation analysis
 19 Orbital localization analysis     20 Visual study of weak interaction
 21 Energy decomposition analysis
 100 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 fragment
 0 Return
 1 Hirshfeld atomic charge
 2 Voronoi deformation density (VDD) atom population
 5 Mulliken atom & basis function population analysis
 6 Lowdin atom & basis function population analysis
 7 Modified Mulliken atom population defined by Ros & Schuit (SCPA)
 8 Modified Mulliken atom population defined by Stout & Politzer
 9 Modified Mulliken atom population defined by Bickelhaupt
 10 Becke atomic charge with atomic dipole moment correction
 11 Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)
 12 CHELPG ESP fitting atomic charge
 13 Merz-Kollmann (MK) ESP fitting atomic charge
 14 AIM atomic charge
 15 Hirshfeld-I atomic charge
 16 CM5 atomic charge
 17 Electronegativity Equalization Method (EEM) atomic charge
 18 Restrained ElectroStatic Potential (RESP) atomic charge
 19 Gasteiger (PEOE) charge

18

按下enter，出现以下信息

             ------------ Calculation of RESP charges ------------
 -1 Load list of conformer and weights from external file
 0 Return
 1 Start standard two-stage RESP fitting calculation
 2 Start one-stage ESP fitting calculation with constraints
 3 Set method and parameters for distributing fitting points, current: MK
 4 Set hyperbolic penalty and various other running parameters
 5 Set equivalence constraint in fitting, current: H in CH2 and CH3
 6 Set charge constraint in fitting, current: No constraint
 7 Set the way of determining connectivity, current: Guess from bond length
 8 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: No
 9 Load additional fitting centers, current: None
 10 Choose the atomic radii used in fitting, current: Automatic
 11 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): 1.200
 Element:C      vdW radius (Angstrom): 1.500
 Element:N      vdW radius (Angstrom): 1.500
 Element:O      vdW radius (Angstrom): 1.400
 Element:P      vdW radius (Angstrom): 1.800
 Element:S      vdW radius (Angstrom): 1.750
 Number of MK fitting points used:     25778
 Calculating 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 Multiwfn
 
 The 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:  -2.0000000000
 RMSE:    0.002349   RRMSE:    0.012980
 
 If outputting atom coordinates with charges to TM.chg in current folder? (y/n)
y