Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
Hi, is there a way to make atoms of a certain element have a larger radius, when visualizing in the GUI? Thank you!
Thank you, I will try it!
I also have electronic structure output, like a Gaussian TD-DFT output file, so I have vectors of the transition dipole. I would like to find the exact center in coordinate space of these dipoles with Multiwfn (if possible).
Hi,
Is there a way in Multiwfn to find the exact center of transition density of a cube file? Since I can change the isosurface I am not sure how to go about this. Maybe calculate the average r? Is there a utility for this in Multiwfn?
Hello,
I have recently used AIM from Gaussian .fchk file following steps in the manual:
17 // Basin analysis
1 // Use electron density to partition basins (i.e. generating AIM basins)
2 // Medium quality grid
7 // Integrate real space functions in AIM basins with mixed type of grids
2 // There are three algorithms, 2 corresponds to most time-consuming but most accurate algorithm
1 // The function to be integrated is electron density
It works great! Is there a reference for this program I should cite, or example papers where this program was used and gave correct results, since it seems like it is a Multiwfn specific algorithm?
Thanks again, great program!
Hello,
I have g angular functions which .molden does not support. Luscus, molCAS' forum, does support these so I have generated .lus files. Can Multiwfn read .lus files with some editing?
Thank you! A follow up- I would like to view the total wavefunction of a system. Where can I do this in Multiwfn (not the MO)?
Hello,
I have created NTOs from TDDFT file using Multiwfn. I now would like to see specific orbital contributions, similar to basis set expansion. Is it possible to project NTOs onto atomic functions to see this character? Or is it as simple as loading the NTO .fch file and analyzing via Mulliken population?
Hi,
I have used turbomole to generate a molden file. I try to load this molden file in Multiwfn and press "0" but it says there is no MO data so cannot produce molecular orbitals (even though [MO] is correct in molden file). So then I notice in manual it says to use molden2aim because turbomole generates incorrect molden files.
So I use molden2aim, and include a [Core] in the molden file as instructed, but then only occupied orbitals are stored, and no orbital energies are displayed? They are all listed as "0 eV".
Thnak you for any suggestions.
I can post the code here but unsure how much of the molden and .wfn to copy/paste (too large to upload as an attachment). I can also share a file via Google Drive, just let me know which email address to share it with.
Pages: 1