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Dear Tian,
I no longer have the issue with the 3.5(dev) version. Thank you!
I just want to comment that the capabilities of your program, and your level of support are absolutely remarkable. MultiWFN makes possible analyses I never imagined, others I envisioned, but didn't know how to program (like ICSS), and still others that I have programmed in a much less elegant fashion. Your work is truly an asset for my research, and I have told everyone I know in the computational chemistry field to download MultiWFN if they do not already know of it. This program should also be used to teach quantum chemistry.
Thank you again, and best wishes,
Jacob
Dear Tian,
Thanks for your reply. Yes, the files are in c:\ICSS. As a test, I put the pdb file in this directory, and MultiWFN was able to find it there. MultiWFN still doesn't find the NICS out files in the same directory, but I found that this depends on the method I choose for setting up the grid. If I choose the low or medium quality grid options, MultiWFN finds the NICS files in the c:\ICSS folder without a problem. If I choose to generate the grid from an existing cube--which is what I was doing--then MultiWFN reports that it cannot find the NICS out files. I have no problem re-running the NICS calculations with a different grid; I just happened to have cube files already generated for the molecule that had an intermediate number of points (between the low and medium quality settings).
Best,
Jacob
Dear Forum,
I have run the necessary Gaussian NMR tasks for the isochemical shielding surface analysis, but MultiWFN is rejecting the path I provide. I have the input and output Gaussian 09 files in "c:\icss" but when I enter "c:\icss\NICS" by analogy with the example in 4.200.4 of the manual, MultiWFN replies that it cannot find the path, and I should try again. If I type "c:\icss" into an address bar, Windows brings me to the correct folder. What am I doing wrong?
I also have MultiWFN on a mac, but here I am not sure of the syntax I should use for the path. I've tried simply "icss/NICS" because the icss folder is in the MultiWFN directory, or the more elaborate "/Users/jacobBurke/Desktop/Programs/MultiWFN/mac/icss/NICS", but nothing works.
I would greatly appreciate any suggestions.
Best,
Jacob
Thanks for your helpful reply.
Dear Forum,
I am a new user of MultiWFN! I'v noticed that if I use the Becke orbital partitioning scheme for single point calculations at the HF or DFT level of theory with the same basis set, I get different atom contributions. For example, a particular atom's contributions to the HOMO-1 and HOMO at the HF/6-31+g(d) level are ~1% and ~4%, but thee percentages are roughly flipped at the PBE1PBE/6-31+g(d) level. Which level of theory--HF or DFT--is more appropriate for orbital decomposition analyses? Also, should I be my qualitative in my interpretation?
Best regards,
Jacob
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