Multiwfn forum

Jacob

Member

Registered: 2018-02-14

Posts: 5

Problem Loading files for ICSS Analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: Problem Loading files for ICSS Analysis

Dear Jacob,

Did you put NICS0001.out, NICS0002.out... in the C:\ICSS folder? If you input C:\ICSS\NICS, then Multiwfn will try to find C:\ICSS\NICS0001.out, C:\ICSS\NICS0002.out... (when .out files are not presented, Multiwfn also tries to find the files with .log suffix)

For Mac/Linux case, just input the path according the general rule of the systems, your input should be correct.

Best wishes,

Tian

Jacob

Member

Registered: 2018-02-14

Posts: 5

Re: Problem Loading files for ICSS Analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: Problem Loading files for ICSS Analysis

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 Jacob,

Thank you for reporting so many information.

In principle, the problem should be independent of the way of determining grid. I have slightly changed the code, so that when the NICSxxxx.out is unable to find, the file name to be searched will be explicitly printed on screen. Please download the latest 3.5(dev) version and redo the test, and if Multiwfn is unable to find the file, please kindly provide screenshot or copy all texts from the console window, so that I can better identify the underlying reason. Thank you.

Best wishes,

Tian

Jacob

Member

Registered: 2018-02-14

Posts: 5

Re: Problem Loading files for ICSS Analysis

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: Problem Loading files for ICSS Analysis

Dear Jacob, thank your very much for promoting Multiwfn!

vubaokhanh

Member

Registered: 2019-10-03

Posts: 2

Re: Problem Loading files for ICSS Analysis

Dear Tian,

First of all, thank you very much for developing Multiwfn software because I find it very useful and universal and have recommended it to many of my friends.

I have recently used Multiwfn to create input files for NMR calculations in Gaussian, and then those output files will be submitted to Multiwfn for plotting the iso-chemical-shielding surfaces (ICSS). However, I have faced the same issue that was described by Jacob. I have tried to resolve this issue with the following solutions, but it does not work:

1. Try with different versions of Multiwfn (3.6, 3.6_dev, and 3.7_dev).
2. Try with different settings (low and medium quality settings).
3. Use both Multiwfn versions for Linux and Windows.

and for sure that I have put all .out files in the NICS folder and correctly type the path for the folder. It showed the following message:

" Error: Unable to find either C:\Users\vubaokhanh\Downloads\Multiwfn_3.6_dev_bin_Win64\examples\ICSS\NICS\0001.out or C:\Users\vubaokhanh\Downloads\Multiwfn_3.6_dev_bin_Win64\examples\ICSS\NICS\0001.log
Please input the path again"

Your help is highly appreciated.

Regards,

Vu

Last edited by vubaokhanh (2019-10-03 08:14:19)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,622

Website

Re: Problem Loading files for ICSS Analysis

If you inputted "C:\Users\vubaokhanh\Downloads\Multiwfn_3.6_dev_bin_Win64\examples\ICSS\NICS\", you should input "C:\Users\vubaokhanh\Downloads\Multiwfn_3.6_dev_bin_Win64\examples\ICSS\NICS" instead, then NICS0001.out, NICS0002.out ... in "C:\Users\vubaokhanh\Downloads\Multiwfn_3.6_dev_bin_Win64\examples\ICSS" folder will be recognized and loaded. Please carefully read the prompt shown on the screen to understand the input example.

BTW: Please always use the latest version, currently it is 3.7(dev).

vubaokhanh

Member

Registered: 2019-10-03

Posts: 2

Re: Problem Loading files for ICSS Analysis

Hi Tian,

Thanks very much for your reply. I am currently using the latest version of Mulltiwfn (3.7_dev) and no longer found the addressed issue.

Best wishes,

Vu