Multiwfn forum

Thank you Dear Prefessor

I know what you said, but it takes hours to open vmd xyz file at 100000 frames. How to do it differently from VMD?

Dear Professor
Thank you very much for your help and update
Best Regards

Dear Professor

my file
[Molden Format]
  [Cell]
13.0500000     0.00000000     0.00000000
0.00000000     13.0500000     0.00000000
0.00000000     0.00000000     13.0500000
The unit cell lengths of the cubic structure were entered as above. But if the structure is not cubic, How to enter the angle values of the unit cell for a monoclinic structure(α=γ=90°≠β)?

Best Regards

Dear Professor;
You contribute a lot to science and scientists. Really sincerely thank you very much. I want to ask one last thing about this subject. My molden file has 2 atoms Oxygen and Hydrogen. Could you provide some information on what is the [Nval] specified in the multiwfn manual. Also, are the numbers next to the O and H atoms (6 for O and 1 for H) the number of valence electrons?And did I write these numbers correctly?
my file
[Molden Format]
  [Cell]
13.0500000     0.00000000     0.00000000
0.00000000     13.0500000     0.00000000
0.00000000     0.00000000     13.0500000
[Nval]
O 6
H 1
[Atoms] AU
O        1       8       0.000000       0.000000       5.680649
H        2       1      -1.609816       0.155501       6.775287
H        3       1      -0.042463       1.710742       3.727409
.
.
.

Dear Professor
I calculated cp for vmd using the diamond_222.molden file and as in your video (https://www.youtube.com/watch?v=mgsnhvWH5SI), but the vmd opened molecule was not periodic. I chose the x, y and z coordinates, but the periodic molecules did not form.
Best regards

Dear Professor, thank you for reply

''Next, we need to generate a wavefunction file containing natural orbitals of the excited state of interest. Boot up Multiwfn and input
diamond_222.molden
18  // Electron excitation analysis
13  // Generate natural orbitals of excited states
diamond_222.out
1  // The excited state of interest is assumed to be the first excited state
[Press ENTER button]  // Use 0.25 Bohr of grid spacing to generate overlap matrix''

Is the cp obtained by this method valid for a periodic system or for an isolated molecule in the gas phase?
Best regards

Professsor Tian Lu, thank you very much
Best Regard

Thank you for reply Professsor Tian Lu. Do you have an article about ICSS and NICS calculating (section ''4.200.4 Study iso-chemical shielding surface (ICSS) and magnetic shielding distribution' in multiwfn manual')?

Best Regard

Dear Professor Tian Lu
After reviewing this video thoroughly, I succeeded.
Thank you for reply
Best regards

Thank you very much for help
Best Regards