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
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
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
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
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
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