求助福井函数预测亲电位点做出来的和手册上的不一样

XIAOZHENZHEN

按照手册4.5.4.1苯酚做出来的图和手册上的不一样，请各位老师帮忙看看哪里出问题了，感谢！

XIAOZHENZHEN

做出来了，看了其他帖子，发现我把Phenol_N-1的charge写成-1，和Phenol_N+1反了，下次认真看论坛的教程，谢谢老师！

XIAOZHENZHEN

sobereva 发表于 2020-6-30 00:19
1 说清楚用的Multiwfn版本，精确到版本的更新日期
2 说清楚具体操作步骤。启动程序后敲入的所有命令都贴出 ...

1 版本是Multiwfn3.7，更新日期应该是2020.4.3
2 C:\Users\59445\Desktop\Phenol.wfn
Please wait...

Total energy:    -307.395731225424 Hartree,   Virial ratio:  2.00570737
Total/Alpha/Beta electrons:     50.0000     25.0000     25.0000
Net charge:     0.00000    Expected multiplicity:    1
The number of orbitals:    25,  Atoms:     13,  GTFs:    178
This is a restricted closed-shell single-determinant wavefunction
Title line of this file:  Phenol

Loaded C:\Users\59445\Desktop\Phenol.wfn successfully!
Formula: H6 C6 O1
Molecule weight:        94.11124
Point group: Cs

"q": Exit program gracefully          "r": Load a new file
                    ************ 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 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)
5
-10 Return to main menu
-2 Obtain of deformation property
-1 Obtain of promolecule property
0 Set custom operation
             ----------- Avaliable real space functions -----------
1 Electron density                 2 Gradient norm of electron density
3 Laplacian of electron density    4 Value of orbital wavefunction
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG)     14 RDG with promolecular approximation
15 Sign(lambda2)*rho    16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point:   0.00000   0.00000   0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point:   0.00000   0.00000   0.00000
20 Electron delocalization range function EDR(r;d)
21 Orbital overlap distance function D(r)
22 Delta_g function
100 User-defined real space function, iuserfunc=    0
0
How many files to deal with? (Excluding the file that has been loaded)
1
Avaliable operators: +,-,*,/
e.g. -,C:\sob.wfn means subtracting property of C:\sob.wfn from the file loaded when Multiwfn boots up
Input operator and file path of system    1
-,C:\Users\59445\Desktop\Phenol_N-1.wfn
-10 Return to main menu
-2 Obtain of deformation property
-1 Obtain of promolecule property
0 Set custom operation
             ----------- Avaliable real space functions -----------
1 Electron density                 2 Gradient norm of electron density
3 Laplacian of electron density    4 Value of orbital wavefunction
5 Electron spin density
6 Hamiltonian kinetic energy density K(r)
7 Lagrangian kinetic energy density G(r)
8 Electrostatic potential from nuclear charges
9 Electron Localization Function (ELF)
10 Localized orbital locator (LOL)
11 Local information entropy
12 Total electrostatic potential (ESP)
13 Reduced density gradient (RDG)     14 RDG with promolecular approximation
15 Sign(lambda2)*rho    16 Sign(lambda2)*rho with promolecular approximation
17 Correlation hole for alpha, ref. point:   0.00000   0.00000   0.00000
18 Average local ionization energy (ALIE)
19 Source function, mode: 1, ref. point:   0.00000   0.00000   0.00000
20 Electron delocalization range function EDR(r;d)
21 Orbital overlap distance function D(r)
22 Delta_g function
100 User-defined real space function, iuserfunc=    0
1
Please select a method to set up grid
-10 Set extension distance of grid range for mode 1~4, current:  6.000000 Bohr
1 Low quality grid   , covering whole system, about 125000 points in total
2 Medium quality grid, covering whole system, about 512000 points in total
3 High quality grid  , covering whole system, about 1728000 points in total
4 Input the number of points or grid spacing in X,Y,Z, covering whole system
5 Input original point, translation vector and the number of points
6 Input center coordinate, number of points and extension distance
7 The same as 6, but input two atoms, the midpoint will be defined as center
8 Use grid setting of another cube file
10 Set box of grid data visually using a GUI window
100 Load a set of points from external file
2
Coordinate of origin in X,Y,Z is     -11.574315  -10.085165   -6.000087 Bohr
Coordinate of end point in X,Y,Z is   11.179018   10.017294    5.928845 Bohr
Grid spacing in X,Y,Z is    0.220906    0.220906    0.220906 Bohr
The number of points in X,Y,Z is  104   92   55   Total:      526240
Note: All exponential functions exp(x) with x< -40.000 will be ignored
Progress: [##################################################]  100.00 %     |
Calculation of grid data took up wall clock time         1 s
Loading:  C:\Users\59445\Desktop\Phenol_N-1.wfn
Note: All exponential functions exp(x) with x< -40.000 will be ignored
Progress: [##################################################]  100.00 %     \
Calculation of grid data took up wall clock time         0 s
Reloading:  C:\Users\59445\Desktop\Phenol.wfn

Electric dipole moment estimated by integrating electron density
X component:       -1.210839 a.u.   -3.077644 Debye
Y component:        0.339095 a.u.    0.861894 Debye
Z component:       -0.007406 a.u.   -0.018824 Debye
Total magnitude:    1.257446 a.u.    3.196109 Debye

The minimum is -0.35667267E+02 at   0.57552   2.28558  -0.03562 Bohr
The maximum is  0.26537924E+02 at   4.33093  -0.14439  -0.03562 Bohr
Summing up all value and multiply differential element:
  -1.21399652663077
Summing up positive value and multiply differential element:
   3.06562206422475
Summing up negative value and multiply differential element:
  -4.27961859085550

-1 Show isosurface graph
0 Return to main menu
1 Save graph of isosurface to file in current folder
2 Export data to Gaussian-type cube file in current folder
3 Export data to formatted text file in current folder
4 Set the value of isosurface to be shown, current:   0.05000
5 Multiply all grid data by a factor
6 Divide all grid data by a factor
7 Add a value to all grid data
8 Substract a value from all grid data
-1
高斯优化的时候考虑了溶剂，Solvation-Default-Water，新手接触计算软件...不知道哪一步出问题了，麻烦sob老师看一下

XIAOZHENZHEN

snljty 发表于 2020-6-29 22:41
你得把你的图贴上啊...最好把手册的也贴上，省的别人翻了。

好的，之前担心图片占空间......麻烦您帮忙看一下，感谢

sobereva

1 说清楚用的Multiwfn版本，精确到版本的更新日期
2 说清楚具体操作步骤。启动程序后敲入的所有命令都贴出来
3 把产生wfn文件用的gjf文件上传

snljty

你得把你的图贴上啊...最好把手册的也贴上，省的别人翻了。