Multiwfn forum

Sure, here it is. Let me know if you anything else. Thank you
(Can I upload the text-file?)

Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2022-Dec-1
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
          Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://www.shanxitv.org/multiwfn
Multiwfn English forum: http://www.shanxitv.org/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn

( Number of parallel threads:   4  Current date: 2022-12-15  Time: 15:33:33 )

Input file path, for example E:\Kan_Colle\Kongou.wfn
(Supported: .mwfn/wfn/wfx/fch/molden/31/chg/pdb/xyz/mol/mol2/cif/cub, etc.)
Hint: Press ENTER button directly can select file in a GUI window. To reload the file last time used, simply input the letter "o". Input such as ?miku.fch can open the miku.fch in the same folder as the file last time used.
E:\Calculus\ICSS_test\OutputDownloaded\benzene_ICSS\benzene\NICS0017.out
Please wait...
Trying to load geometry from this file...
Note: Unable to load geometry in input orientation, trying to load geometry in standard orientation instead
Warning: Failed to load geometry in standard orientation from this file
Number of alpha/beta/total electrons:      21      21      42

Loaded E:\Calculus\ICSS_test\OutputDownloaded\benzene_ICSS\benzene\NICS0017.out successfully!

"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 calculation of 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        22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis                    24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1)            200 Other functions (Part 2)
300 Other functions (Part 3)
200

               ============ Other functions (Part 2) ============
0 Return
1 Calculate core-valence bifurcation (CVB) index and related quantities
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 Study (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, first/second moments and radius of gyration of a function
12 Calculate energy index (EI) or bond polarity index (BPI)
13 Evaluate orbital contributions to density difference or other grid data
14 Domain analysis (Obtaining properties within isosurfaces of a function)
15 Calculate electron correlation index (PCCP, 18, 24015)
16 Generate natural orbitals based on the density matrix in .fch/.fchk file
17 Calculate Coulomb and exchange integrals between two orbitals
18 Calculate bond length/order alternation (BLA/BOA)
19 Calculate spatial delocalization index (SDI) for orbitals or a function
20 Bond order density (BOD) and natural adaptive orbital (NAdO) analyses
4
Citation of ICSS: J. Chem. Soc. Perkin Trans. 2, 2001, 1893
Citation of ICSS_XX/YY/ZZ and ICSS_ani:
Carbon, 165, 468 (2020) DOI: 10.1016/j.carbon.2020.04.099

Please select a method to set up grid
-10 Set extension distance of grid range for mode 1~4, current: 12.000 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, grid spacings, 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
11 Select a set of atoms, set extension distance around them and grid spacing
1
Coordinate of origin in X,Y,Z is   ************************************ Bohr
Coordinate of end point in X,Y,Z is    Infinity    Infinity    Infinity Bohr
Grid spacing in X,Y,Z is   -Infinity   -Infinity   -Infinity Bohr
Number of points in X,Y,Z is***************   Total: -2147483647
The number of Bq per batch:      8000
The number of center per file (NICSnptlim in settings.ini):      8000

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 (.log suffix is also allowed)
E:\Calculus\ICSS_test\OutputDownloaded\benzene_ICSS\benzene\NICS
Load which term?
1: Isotropic  2: Anisotropy  3: XX component  4: YY component  5: ZZ component
5
Loading finished!

-1 Load another ICSS form
0 Return to main menu
1 Visualize ZZ-chemical shielding surface
2 Export the grid data to ICSSZZ.cub current folder
2
Note: Current system has no atom, in order to maximize compatibility of the generated .cub file, a hydrogen atom is added to 0,0,0

The cube file has been exported to current folder

-1 Load another ICSS form
0 Return to main menu
1 Visualize ZZ-chemical shielding surface
2 Export the grid data to ICSSZZ.cub current folder

Hi again,

a colleague now wrote me that he also tried to make an ICSS-Plot but he had the same problem that the cube file has only zeros in it, so it is empty. ?

Hi, thank you for your help. I think I changed "iuserfunc" to -3 after the calculations of the necessary outputs. Or is it necessary to change this value before generating the inputs?

For the second thing with the grid points, I get this error when I stay with the value of 8000 after I put in the output files that contain the 8000 atoms:.

When I change the grid value to a lower value this error does not appear. But I do not know if it makes sense to change the grid value after I generated the inputs with another grid value so that I have two different grid values ?