ICSS 利用Multiwfn 绘图闪退

Aristotler

如题，学生在做下面分子的ICSS（1）XX， 按照老师http://sobereva.com/216 的教程，绘制平面图时Multiwfn闪退，求解。谢谢大家。附件为相关文件。


另外，学生在绘制PDZ分子时，如图：右侧标尺坐标能否修改，如何修改？

sobereva

你得说明产生你的压缩包里的文件时候在Multiwfn里的格点设定是什么样的，否则别人没法载入你的这些NMR任务输出文件绘制ICSS。最好的做法是直接把Multiwfn产生Gaussian输入文件过程的Multiwfn从头到尾的输出全都复制下来传上来，便于确切了解当时你是怎么设定格点的

绘制平面图的时候，后处理菜单有选项设定x,y,z轴的步长。色彩刻度轴就是z轴

Aristotler

sobereva 发表于 2018-4-23 16:52
你得说明产生你的压缩包里的文件时候在Multiwfn里的格点设定是什么样的，否则别人没法载入你的这些NMR任务 ...

Input file path, for example E:\Baka_to_Test_to_Shoukanjuu\Hideyoshi_Kinoshita.wfn
(Supported types: .wfn/.wfx/.fch/.31/.chg/.pdb/.xyz/.cub/.grd/.molden, etc.)
Hint: To reload the file last time used, simply input the letter "o". Input such as ?miku.fch can open miku.fch in the same folder of the file last time used
C:\Users\Dell\Desktop\DPPZ.pdb
Please wait...
Total      32 atoms
Formula: H10 C18 N4
Molecule weight:       282.29880

Loaded C:\Users\Dell\Desktop\DPPZ.pdb successfully!

                    ------------ Main function menu ------------
-4 Exclude some atoms contribution to property
-3 Obtain a fragment contribution to property
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
6 Check & modify wavefunction
7 Population analysis
8 Orbital composition analysis
9 Bond order analysis
10 Plot Total/Partial/Overlap population density-of-states (DOS)
11 Plot IR/Raman/UV-Vis/ECD/VCD 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 extended CDA (ECDA)
17 Basin analysis
18 Electron excitation analysis
100 Other functions (Part1)
200 Other functions (Part2)
200
               ------------ Other functions (Part 2) ------------
0 Return
1 Weak interaction analysis for fluctuation environment by RDG method
2 Calculate atomic and bond dipole moments in Hilbert space
3 Generate cube file for multiple orbital wavefunctions
4 Generate iso-chemical shielding surfaces (ICSS) and related quantities
5 Plot radial distribution function for a real space function
6 Analyze correspondence between orbitals in two wavefunctions
7 Parse output of (hyper)polarizability task of Gaussian
8 Calculate (hyper)polarizability by sum-over-states (SOS) method
9 Calculate average bond length and average coordinate number
10 Output various kinds of integral between orbitals
11 Calculate center, the first and second moments of a real space function
12 Calculate energy index (EI) or bond polarity index (BPI)
4
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
Input extension distance (Bohr) e.g. 6.5
12
Please select a method to set up grid
-10 Set extension distance of grid range for mode 1~4, current: 12.000000 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
1
Coordinate of origin in X,Y,Z is  -12.000000  -20.639827  -20.305346 Bohr
Coordinate of end point in X,Y,Z is   11.851527   20.749588   23.188616 Bohr
Grid spacing in X,Y,Z is    0.701516    0.701516    0.701516 Bohr
The number of points in X,Y,Z is   35   60   63   Total:      132300
The number of Bq per batch:      4968

If skip generating Gaussian input file of NMR task? (y/n)
y
Now please run these input files by Gaussian

Input the path of Gaussian output file of NMR task
Assume that you input "c:\ltwd\NICS", then c:\ltwd\NICS0001.out, c:\ltwd\NICS0002.out, c:\ltwd\NICS0003.out... will be loaded

老师，这是我使用Multiwfn的使用过程：延展设置为12Bohr，格点为low quality grid，NICSnptlim修改为5000。之后在计算完NMR后，加载out文件闪退

sobereva

Aristotler 发表于 2018-4-24 08:30
Input file path, for example E:\Baka_to_Test_to_Shoukanjuu\Hideyoshi_Kinoshita.wfn
(Supported ty ...

你的文件包里没有NICS0022.out啊