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Re: How to assign correct number to basyns?

dummy@example.com (saeed_E) — Mon, 18 Dec 2023 14:01:23 +0000

OK and thank you very much.

Saeed

Re: How to assign correct number to basyns?

dummy@example.com (sobereva) — Mon, 18 Dec 2023 12:10:21 +0000

Because your molecule contains 12 atoms, so the sphere labelled as 17 in gview corresponds to attractor 5, namely V(C1,C4), printed in Multiwfn window.

Re: How to assign correct number to basyns?

dummy@example.com (saeed_E) — Sun, 17 Dec 2023 20:56:12 +0000

Dear Tian,
Thank you very very much. But please have a look at the attached picture. In the gjf file please consider attractors 17 and 95. Which basins should be related to attractors 17 and 95 from the out put of attractor assignment process within sub-function 12 in Multi?

Sincerely,
Saeed

Re: How to assign correct number to basyns?

dummy@example.com (sobereva) — Sun, 17 Dec 2023 18:51:33 +0000

Dear Saeed,

I don't find this problem. I tested water as instance, the number of Bq in exported attractors.gjf is the same as that reported in Multiwfn window, namely five:

# B3LYP/6-31G* geom=connectivity

Generated by basin analysis module of Multiwfn

0 1
O    -0.000000   -0.000000    0.119308 H
H     0.000000    0.758953   -0.477232 H
H    -0.000000   -0.758953   -0.477232 H
Bq   -0.015875   -0.777891   -0.494448 L
Bq   -0.492135   -0.015875    0.426320 L
Bq    0.492135    0.015875    0.426320 L
Bq   -0.015875   -0.015875    0.108814 L
Bq   -0.015875    0.777891   -0.494448 L
 
     1     2 1.0     3 1.0
     2
     3
     4
     5
     6
     7
     8

 Sorting basins according to labels...
 The following information is printed according to order of basin labels
 Basin indices, populations (e), volumes (Angstrom^3) and assigned labels
 #    1  Basin    4  Pop.:  2.1304  Vol.:    0.040  Label: C(O1)
 #    2  Basin    3  Pop.:  2.3104  Vol.:   43.044  Label: V(O1)
 #    3  Basin    2  Pop.:  2.3103  Vol.:   42.430  Label: V(O1)
 #    4  Basin    5  Pop.:  1.6227  Vol.:   66.857  Label: V(O1,H2)
 #    5  Basin    1  Pop.:  1.6227  Vol.:   66.854  Label: V(O1,H3)

 Number of core basins is     1, their indices:
 4
 Number of  1-synaptic basins is     2, their indices:
 2,3
 Number of  2-synaptic basins is     2, their indices:
 1,5

Best,

Tian

How to assign correct number to basyns?

dummy@example.com (saeed_E) — Sat, 16 Dec 2023 20:46:03 +0000

Dear Tian,
When ELF analysis is performed using Multiwfn, 17-1-9-4, selecting -4 and 4 in the post menu leads to a gjf file associated with attractors. This file can be opened with Gauss View provided that "Tube" option is selected for "low layer". When the "labels" is selected, the number of any attractors is completely different from that found with Multiwfn along assigning attractors (option 12). How can we find the correct number for each attractors (in the gjf file opened by GV) so that this number to be quite consistent with that provided by Multiwfn along assignment process?

Sincerely,
Saeed