Multiwfn official website: //www.umsyar.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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Thank you for your suggestions. I will check them out.
Hello,
I am studying lanthanide (viz., Ce, Yb, etc.) complexes composed of various ligands. I would like to understand the difference in electronic structure between different complexes, especially the nature of the interaction between the metal and a given ligand. One way to do that could be to understand the covalency between the metal and ligand qualitatively and quantitatively using QTAIM, as outlined in the following paper.
https://doi.org/10.1021/acs.inorgchem.6b00968
However, with the plethora of methods available in the Multiwfn software, I was wondering if there is any other analysis method that would be better (or more accurate) for quantifying the covalent character of a metal-ligand bond in lanthanide complexes.
Thank you for your reply, and apologies for my late response.
I was thinking of a way to resolve my issue within the framework of Multiwfn. To do that, I was trying to understand the source code of Multiwfn. Broadly speaking, the real space functions subroutine takes the cartesian coordinates (of the grid) as input and returns the value of the function at the provided grid point.
The energies and properties of a molecule don't change upon its rotation. The same is true for a real space function associated with a molecule, as the MO energies don't vary with molecular rotation. Unfortunately, I was under the wrong impression that the optimized MO coefficients also don't change with molecular rotation. But after comparing wfx files of a molecule with different orientations, the MO energies were the same (as they should be); however, the MO coefficients were quite different for the two molecules. The reason behind the difference in MO coefficients seems to be the algorithm to perform SCF. I was wondering if some mathematical operation could be applied to the MO coefficients to obtain the coefficients for the same molecule in a different orientation.
I would be grateful if you could make any remarks on my thoughts or provide feedback if I am thinking in the right direction.
I know that Multiwfn can compute a real space function (like electron density and related functions) on a 3D grid at the standard molecular orientation provided in the wfx/fchk file (for Gaussian). However, I would like to obtain the grid data at multiple molecular orientations (which could be obtained by rotating the molecule). A brute force way to do that would be to generate wfx files at different molecular orientations and then process them using the Multiwfn software. However, I was wondering if there is an inbuilt functionality in Multiwfn to obtain the grid data at different orientations using only one electronic structure computation. I would be grateful for any help.
Yeah. It's working with the development version. Thanks a lot.
I already have "ulimit -s unlimited" in my .bashrc file. I am getting this error for only two molecules (out of hundreds) which are both linear. I have used Multiwfn on much larger molecules.
I got the following segmentation error while analyzing the .wfx/.fchk file for C2N2. I got a similar error for another molecule which is also linear like C2N2.
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.7, release date: 2020-Aug-14
Project leader: 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: //www.umsyar.com/multiwfn
Multiwfn English forum: //www.umsyar.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( The number of threads: 4 Current date: 2020-12-14 Time: 20:28:47 )
Please wait...
Total energy: -185.592410351600 Hartree, Virial ratio: 2.00576230
Total/Alpha/Beta electrons: 26.0000 13.0000 13.0000
Number of orbital: 26, Atoms: 4, GTFs: 88
This is unrestricted single-determinant wavefunction
Orbitals from 1 to 13 are alpha type, from 14 to 26 are beta type
Loaded test.wfx successfully!
Formula: C2 N2
Molecule weight: 52.03488
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
Multiwfn 0000000001EC1DE3 Unknown Unknown Unknown
libpthread-2.27.s 0000147D8E0CF8A0 Unknown Unknown Unknown
Multiwfn 0000000000490D04 Unknown Unknown Unknown
Multiwfn 0000000000570741 Unknown Unknown Unknown
Multiwfn 00000000007CED6B Unknown Unknown Unknown
Multiwfn 0000000000430922 Unknown Unknown Unknown
libc-2.27.so 0000147D8DCEDB97 __libc_start_main Unknown Unknown
Multiwfn 0000000000430829 Unknown Unknown Unknown
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