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MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 19

Charge Decomposition Analysis

Respected Prof. Tian Lu,
I have been trying to do CDA of an adduct for the last two months. Last week I was able to extract data, but I am still unable to view the isosurface of the orbitals. I have followed the exact procedure given in the manual, but I am still unable to find any option of viewing the isosurface. Please help!
Thanking you
Mudit

Last edited by MUDIT JAIN (2024-06-03 07:34:02)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,788

Website

Re: Charge Decomposition Analysis

Dear Mudit,

After loading wavefunction file (complex or fragment) into Multiwfn, you can use main function 0 to visualize isosurface map of the orbital of interest, see Section 4.0 of manual for examplees.

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 19

Re: Charge Decomposition Analysis

Respected Prof. Tian,
When I use the main function 0 , which says Print CDA result and ECDA result, gives me the following output that I have copied below. I may be missing something important and also I am a new user. Please help me with this issue.

With regards,
Mudit
============= Charge decomposition analysis (CDA) result =============
d = The number of electrons donated from fragment  1 to fragment  2
b = The number of electrons back donated from fragment  2 to fragment  1
r = The number of electrons involved in repulsive polarization

    Orb.      Occ.          d           b        d - b          r
       1    2.000000   -0.000000   -0.000004    0.000004   -0.000001
       2    2.000000   -0.000023    0.001117   -0.001140    0.000326
       3    2.000000   -0.000470   -0.000002   -0.000468    0.000313
       4    2.000000   -0.000704   -0.013242    0.012539   -0.005667
       5    2.000000   -0.003279    0.041478   -0.044757    0.231571
       6    2.000000   -0.020133    0.037487   -0.057620    0.212975
       7    2.000000    0.000644   -0.000543    0.001187    0.022109
       8    2.000000    0.000643   -0.000541    0.001185    0.022097
       9    2.000000    0.026910    0.171240   -0.144330   -0.741021
      10    2.000000    0.043641   -0.000568    0.044209   -0.038828
      11    2.000000    0.043640   -0.000568    0.044208   -0.038811
      12    0.000000    0.000000    0.000000    0.000000    0.000000
      13    0.000000    0.000000    0.000000    0.000000    0.000000
      14    0.000000    0.000000    0.000000    0.000000    0.000000
      15    0.000000    0.000000    0.000000    0.000000    0.000000
  ......
-------------------------------------------------------------------
Sum:      22.000000    0.090870    0.235854   -0.144983   -0.334936

      ========== Extended Charge decomposition analysis (ECDA) ==========
   Contribution to all occupied complex orbital:
Occupied, virtual orbitals of fragment  1:     390.4167%        21.1009%
Occupied, virtual orbitals of fragment  2:     680.4387%         8.0437%
   Contribution to all virtual complex orbital:
Occupied, virtual orbitals of fragment  1:       9.5833%      1678.8994%
Occupied, virtual orbitals of fragment  2:      19.5612%      2291.9564%
PL( 1) + CT( 1-> 2) =    0.1917      PL( 1) + CT( 2-> 1) =    0.4220
PL( 2) + CT( 1-> 2) =    0.1609      PL( 2) + CT( 2-> 1) =    0.3912
The net electrons obtained by frag. 2 = CT( 1-> 2) - CT( 2-> 1) =   -0.2304

-2 Switch output destination (for options 0, 1, 6), current: Screen
-1 Return to main menu
0 Print CDA result and ECDA result
1 Print full CDA result (All high-lying orbitals will be shown)
2 Show fragment orbital contributions to specific complex orbital
3 Export coefficient matrix of complex orbitals in fragment orbital basis
4 Export overlap matrix between fragment orbitals
5 Plot orbital interaction diagram
6 Decompose complex orbital contribution to CDA

Last edited by MUDIT JAIN (2024-06-03 09:45:45)

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 19

Re: Charge Decomposition Analysis

Respected Prof. Tian Lu,
Forgive me if I have troubled you by asking a silly question and maybe I have missed an important point. Please correct me and guide me in finding the procedure of finding the isosurface.

Yours sincerely
Mudit

Last edited by MUDIT JAIN (2024-06-03 19:53:10)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,788

Website

Re: Charge Decomposition Analysis

Dear Mudit,

This is option 0 in CDA module, rather than main function 0.
After loading a wavefunction file, choose this:

                   ************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point       2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
...

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 19

Re: Charge Decomposition Analysis

Respected Prof. Tian Liu,
I am now able to view the isosurface of the orbitals and also now I am able to study the complex formation. Now I shall be looking forward to use other functions of Multiwfn using the manual.   

Thank you so much for your kind support and help.

With regards,

Mudit