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MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 15

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: 1,773

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: 15

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: 15

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: 1,773

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: 15

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