Multiwfn forum

Hi.

I want to do some math operations with three cubes files.

Starting with the MOLDEN input files for system A, B and AB, I loaded them in Multiwfn and create the cubes for the electron density.

Then, I tried to do some math with the cube files, like AB-A, but the programs (Multiwfn and cubeman) complain about the grids being different.

In all cases, I selected the high definition grid when creating the cubes files, but even when a constant value displayed, the resulting cube files have different grid, resulting on the operation errors.

So, my question is: Is it possible to fix/force the creating of cube files with exactly the same grid?

Regards,

Camps

Hello,

I got the error:

Matrix diagonalization exceed max cycle before convergence

How/where can I increase the number of cycles?

Regards,

Camps

Hello,

I did the critical point analysis, exported the file with all the data and also made the plots for the electronic density, its Laplacian, the ELF and LOL index.

When comparing the obtained data for bond critical points, between the text file and graph, they don't correspond, i.e. the value are different from the scale.

For example, from the calculation, the electronic density at the BCP389 (between Ni121 and N86) is 0.3246659890E+00. From the graph, the color should be cyan but it is blue (indicating lower density).
I checked the BCP number with the 3D plot with labels.

The same applies to ELF and LOL.

Text data:
----------------   CP   389,     Type (3,-1)   ----------------
Position (Bohr):   12.26849825471668    6.06817862429313   -3.47032776419174
Density of all electrons:  0.3246659890E+00
Density of Alpha electrons:  0.1623329945E+00
Density of Beta electrons:  0.1623329945E+00
Spin density of electrons:  0.0000000000E+00
Lagrangian kinetic energy G(r):  0.6218513930E-01
G(r) in X,Y,Z:  0.8830750583E-02  0.2785847921E-01  0.2549590951E-01
Hamiltonian kinetic energy K(r):  0.3781322392E+00
Potential energy density V(r): -0.4403173785E+00
Energy density E(r) or H(r): -0.3781322392E+00
Laplacian of electron density: -0.1263788400E+01
Electron localization function (ELF):  0.9804412408E+00
Localized orbital locator (LOL):  0.8762567777E+00
Local information entropy:  0.3321890626E-02
Reduced density gradient (RDG):  0.1000000000E+03
Reduced density gradient with promolecular approximation:  0.1000000000E+03
Sign(lambda2)*rho: -0.3246659890E+00
Sign(lambda2)*rho with promolecular approximation: -0.2177479096E+00
Corr. hole for alpha, ref.:   0.00000   0.00000   0.00000 : -0.3880061880E-06
Source function, ref.:   0.00000   0.00000   0.00000 :  0.7122320441E-02
Wavefunction value for orbital         1 : -0.3039836614E-05
Average local ionization energy (ALIE):  0.6092467948E+00
Delta_g (under promolecular approximation):  0.4398354939E+00
Delta_g (under Hirshfeld partition):  0.7055014066E+00
User-defined real space function:  0.1000000000E+01
ESP from nuclear charges:  0.6067031133E+02
ESP from electrons: -0.5945176577E+02
Total ESP:  0.1218545568E+01 a.u. ( 0.3315831E+02 eV, 0.7646495E+03 kcal/mol)

Electron density graph:

Hello,

I am doing topological study using one script. In this script, I generate several graphs for different properties.

My problem is that the first graph has an scale different from the other ones.

I analyzed my scrip but didn't find where is the problem.

Here are the script and two graphs.

Regards,

Camps

Topological_analysis_BN-Cd-p5.in.txt

Hello,

I would like to know what are the files that should be generated using ORCA in order to use Multiwfn and perform all the analysis implemented on it.

For example, for Gaussian, there are analysis that only works for wavefunction file whereas other analysis works only with formatted check files.

Regards,

Camps

Hi,

I would like to calculate the bond order of my system using the command-line and only one script.

The problem I am facing is that some of the bond order matrix are always saved to the same file bndmat.txt overwriting the previous calculations (very different behavior when producing images) and some are just wrote to the screen (that I can face sending the output to a file).

Is there a way to save the bond order matrix to different files or I just have to setup each calculation individually?

Regards,

Camps

Hi,

I created an electron density gradient image:

But I don't understand what the yellow points are representing.

I didn't change any default color definition.

Hello,

I was wondering if there is any tool that can convert the wavefunction file obtained from SIESTA to a format recognized by Multiwfn.

SIESTA is specialized in performing efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids (https://departments.icmab.es/leem/siesta/).

Regards,

Camps