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#1 2018-10-20 05:06:25

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Default grid spacing in Multiwfn

Sir,
What is the default grid spacing in Multiwfn? Do we have an option in the settings.ini to change the value without going to the Mode 4 of the  setup grid as we the option of changing the extension distance in settings.ini in Aug3D?

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#2 2018-10-20 05:21:30

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Default grid spacing in Multiwfn

There is no "default grid spacing", in fact there is also no default grid setting. The grid spacing is not controlled by any parameter in settings.ini.

If you feel that specifying grid spacing every time is too troublesome, you can use silent mode to run Multiwfn, see section 5.2 of the manual, you can add the commands used to setting grid spacing in your inputstream file, so that you do not need to manually input the command in each time of calculation.

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#3 2018-10-20 06:00:25

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Re: Default grid spacing in Multiwfn

Sir,
The procedure that I used to change the grid setting for my input file is as follows. Is it the correct way?
1. Loading the wfn file
2. Going to mode 5 setting the grid
3. Calculating the esp and changing the Aug3D for grid extension to 5 angstron beyond the molecule.
4. Changing the grid spacing in mode 6
5. Exporting the output to the cube file
6. Booting up Multiwfn again and loading the cube file with the grid setting
7. Calculating the atomic charge RMSE by entering the MK module
8. Changing the layer scale factor according to my specifications since I want only to consider those grid points lying in between a specified range.
The output is generated. So, can I assume I am doing correctly?

Last edited by julieborah66 (2018-10-20 06:02:03)

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#4 2018-10-20 10:00:33

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Default grid spacing in Multiwfn

julieborah66 wrote:

Sir,
The procedure that I used to change the grid setting for my input file is as follows. Is it the correct way?
1. Loading the wfn file
2. Going to mode 5 setting the grid
3. Calculating the esp and changing the Aug3D for grid extension to 5 angstron beyond the molecule.
4. Changing the grid spacing in mode 6
5. Exporting the output to the cube file
6. Booting up Multiwfn again and loading the cube file with the grid setting
7. Calculating the atomic charge RMSE by entering the MK module
8. Changing the layer scale factor according to my specifications since I want only to consider those grid points lying in between a specified range.
The output is generated. So, can I assume I am doing correctly?

I am totally confused, what do the mode 5 and mode 6 you mean? Since there are numerous options in Multiwfn, if you do not provide full operation steps to me, I really feel difficult to reply your question. (You can copy full output from Multiwfn window to a .txt file and upload it)

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#5 2018-10-20 11:42:26

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Re: Default grid spacing in Multiwfn

Sorry Sir for the incomplete msg
I wanted to use my own specified grid setting and then calculate the RMSE of the molecule
For this I used the C2H2.wfn file. These are the steps I followed
1. Went to main function 5 (Output and plot specific property within a spatial region)
2. Then went available real space function option 12( Total electrostatic potential
3. Seting up grid by option 4 (grid spacing)
4. Inputting the grid spacing in bohr unit e.g 0.56 in all directions
5. Exporting the data via option 2 (a cube file generated)
6. I did some additional settings in order to change the extension distance of the molecule went to settings.ini and changed the Aug3D
7. Booted Multiwfn again
8. I had chosen the cube file generated before (step 5 I mentioned)( I wanted to have the grid setting as I had set so I uploaded the cube file)
9. Went to main function 7(  Population analysis)
10. Then in Population analysis I opted for 13 ( MK mode)
11. Then I gave -3 as I wanted to compare the atomic charges from CM5 ( already produced stored in .chg file)
12. Gave the path to the file. Opted for option 3 to set the layers since I want the grid points lying within a particular range from 1.66 to 2.2 of vdw radius of a specified atom. I gave layer one 1.66 and layer two 2.2 so that only those grid points are considered lying in the range while calculating esp and others are not considered.
13. I then opted for option 4 choosing atoms. I gave 1 as input if I want to check the esp of 1st atom
14. Then selected 1 as option for starting calculation.
15. It gave me output
Sum of charges -0.000036
RMSE 2.29.  RRMSE 1.000963
So by this can I take that the error in producing ESP of the carbon atom when measured with quantum esp is 2.29.
I am new to DFT and learning it so I am having problems

Last edited by julieborah66 (2018-10-20 13:49:17)

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#6 2018-10-21 02:20:16

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Default grid spacing in Multiwfn

julieborah66 wrote:

Sorry Sir for the incomplete msg
I wanted to use my own specified grid setting and then calculate the RMSE of the molecule
For this I used the C2H2.wfn file. These are the steps I followed
1. Went to main function 5 (Output and plot specific property within a spatial region)
2. Then went available real space function option 12( Total electrostatic potential
...

You steps are incorrect, and the result is meaningless.

You do not need to manually generate cube file of ESP, therefore the steps 1~6 are completely redundant. Also, to examine the ESP reproducibility of given atomic charges by RMSE, the input file that loaded when Multiwfn boots up must contain wavefunction information (so that ESP can be evaluated based on wavefunction), for example you can use .wfn/.wfx/.fch and so on, while .cube file should not be used since it doesn't contain wavefunction information.

Therefore, you should delete steps 1 to 7, and in step 8 you should load C2H2.wfn. If you are still confused, I suggest you first reproduce the example in Section 4.7.8 of the latest version of manual.

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#7 2018-10-21 03:45:30

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Re: Default grid spacing in Multiwfn

Thank you Sir for correcting me. I will upload the C2H2.wfn file. However, I was wondering if there is a way out to specify the Merz-Kollman grid spacing points in calculation of the electrostatic potential. Any suggestion or comment is highly appreciated.

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#8 2018-10-21 05:45:53

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Default grid spacing in Multiwfn

julieborah66 wrote:

Thank you Sir for correcting me. I will upload the C2H2.wfn file. However, I was wondering if there is a way out to specify the Merz-Kollman grid spacing points in calculation of the electrostatic potential. Any suggestion or comment is highly appreciated.

For MK grids, there is no so-called "grid spacing", because the grids are not evenly placed around the molecule. You can only control density of points per Angstrom^2 on MK layers.

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#9 2018-10-22 10:18:42

julieborah66
Member
Registered: 2018-09-17
Posts: 14

Re: Default grid spacing in Multiwfn

Sir,
When the RMSE appears on the screen, what is it's unit?Is it in a.u. as mentioned in page 277
Screenshot-20181022-154732.png

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#10 2018-10-22 12:46:09

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 134
Website

Re: Default grid spacing in Multiwfn

julieborah66 wrote:

Sir,
When the RMSE appears on the screen, what is it's unit?Is it in a.u. as mentioned in page 277
https://i.postimg.cc/kDpF2rQt/Screenshot-20181022-154732.png

When no unit is explicitly given in the output, a.u. is used as default. Therefore, the RMSE of ESP is reported in a.u.

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