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Dear Prof. Tian Lu,
I need to calculate the integral of the following real space functions:
x**2, y**2, z**2, x*y, x*z, y*z,
with the electron density rho(r) of some molecular orbitals.
Is it possible? If yes - how can I do it with Multiwfn?
(I looked in the user-defined functions and found that
I can calculate only (x**2 + y**2 + z**2) with rho(r) - this is number 3 or 6,
or x, y, z numbers 21, 22, 23, but I have not found x**2 * rho(r) etc.)
Thank you in advance,
Sincerely yours,
Alexander Nikolaev
Dear Prof. Tian Lu,
My question concerns the atomic partial charge decomposition in molecules (i.e. like s-, p-, d- character).
Such kind of decomposition is done by Mulliken analisys of various codes (GAMESS etc), but I would like
to calculate this decomposition using the AIM approach. That is,
the Multwfn code can effectively generate basins around each atom (for Bader charges) and therefore
quite naturally partition the space of a molecule in atomic parts.
I wander if it is possible within the Multwfn code to calculate partial angular charges (s-, p-, d- character)
within each basin (atom)?
If there is no a standard procedure for such calculations can I calculate it myself?
For example by using a user defined real space function?
Sincerely yours,
Alexander Nikolaev
Dear Prof. Tian Lu,
I am doing a population analisys (Bader charges etc) with the Multwfn code for the ThAr diatomic molecule.
(The wfn-file of ThAr has been generated with GAMESS.)
And I have found that the Multwfn produces 6 attractors (basins) for it whereas usually it gives only two attractors
associated with each atom (Ar and Th).
I can supply you with my wfn input file if you want and below this letter I give some parts of the Multwfn output for this case.
My problem is that I do not understand now which charge (from which basin) I can associate with each atom (i.e. with Ar and Th).
Can you please clarify this issue from your experience?
Sincerely yours,
Alexander Nikolaev
----------------------------
some parts of output generated by Multwfn:
Coordinate of origin in X,Y,Z is -17.370000 -17.370000 -11.979452 Bohr
Coordinate of end point in X,Y,Z is 17.370000 17.370000 14.060548 Bohr
Grid spacing in X,Y,Z is 0.060000 0.060000 0.060000 Bohr
Number of points in X,Y,Z is 580 580 435 Total: 146334000
Note: All exponential functions exp(x) with x< -40.000 will be ignored
Generating basins, please wait...
Attractor X,Y,Z coordinate (Angstrom) Value
1 -3.63544770 -0.01587532 0.01087355 0.00092233
2 -0.01587532 -3.63544770 0.01087355 0.00092233
3 3.63544770 -0.01587532 0.01087355 0.00092233
4 -0.01587532 3.63544770 0.01087355 0.00092233
5 -0.01587532 -0.01587532 2.99543323 821.05606508
6 0.01587532 0.01587532 0.01087355 5938.80385853
Detecting boundary grids...
There are 1952787 grids at basin boundary
Refining basin boundary...
Generating basins took up wall clock time 25 s
The number of unassigned grids: 0
The number of grids travelled to box boundary: 2070
The number of interbasin grids: 1607978
#Basin Integral(a.u.) Volume(a.u.^3)
1 0.2465339651 7346.68358400
2 0.2465328011 7343.62567200
3 0.2465335221 7345.69948800
4 0.2465348766 7349.98514400
5 17.9579689787 1119.57400800
6 87.2914699853 740.19333600
Sum of above values: 106.23557413
Integral of the grids travelled to box boundary: 0.00000000
Integrating in trust sphere...
Warning: Unable to determine the attractor 1 belongs to which atom!
If this is a non-nuclear attractor, simply press ENTER button to continue. If you used pseudopotential and this attractor corresponds to the cluster of all maxima of its valence electron, then input the index of this atom (e.g. 9). Else you should input q to return and regenerate basins with smaller grid spacing
The trust radius of attractor 1 is 1.151 Bohr
Warning: Unable to determine the attractor 2 belongs to which atom!
If this is a non-nuclear attractor, simply press ENTER button to continue. If you used pseudopotential and this attractor corresponds to the cluster of all maxima of its valence electron, then input the index of this atom (e.g. 9). Else you should input q to return and regenerate basins with smaller grid spacing
The trust radius of attractor 2 is 1.151 Bohr
Warning: Unable to determine the attractor 3 belongs to which atom!
If this is a non-nuclear attractor, simply press ENTER button to continue. If you used pseudopotential and this attractor corresponds to the cluster of all maxima of its valence electron, then input the index of this atom (e.g. 9). Else you should input q to return and regenerate basins with smaller grid spacing
The trust radius of attractor 3 is 1.151 Bohr
Warning: Unable to determine the attractor 4 belongs to which atom!
If this is a non-nuclear attractor, simply press ENTER button to continue. If you used pseudopotential and this attractor corresponds to the cluster of all maxima of its valence electron, then input the index of this atom (e.g. 9). Else you should input q to return and regenerate basins with smaller grid spacing
The trust radius of attractor 4 is 1.151 Bohr
Attractor 5 corresponds to atom 1 (Ar)
The trust radius of attractor 5 is 2.696 Bohr
Attractor 6 corresponds to atom 2 (Th)
The trust radius of attractor 6 is 2.894 Bohr
Integration result inside trust spheres
#Sphere Integral(a.u.)
1 0.0055896817
2 0.0055896817
3 0.0055896817
4 0.0055896817
5 17.4347084614
6 87.3696959859
Sum of above values: 104.82676317
Total result:
#Basin Integral(a.u.) Vol(Bohr^3) Vol(rho>0.001)
1 0.2465282901 7346.684 0.000
2 0.2465271262 7343.626 0.000
3 0.2465278471 7345.699 0.000
4 0.2465292016 7349.985 0.000
5 18.0124284987 1119.373 206.462
6 89.0005665064 740.394 362.901
Sum of above integrals: 107.99910747
Sum of basin volumes (rho>0.001): 569.363 Bohr^3
Integral of the grids travelled to box boundary: 0.00000000
Normalization factor of the integral of electron density is 0.999992
The atomic charges after normalization and atomic volumes:
1 (NNA) Charge: -0.246530 Volume: 0.000 Bohr^3
2 (NNA) Charge: -0.246529 Volume: 0.000 Bohr^3
3 (NNA) Charge: -0.246530 Volume: 0.000 Bohr^3
4 (NNA) Charge: -0.246531 Volume: 0.000 Bohr^3
1 (Ar) Charge: -0.012577 Volume: 206.462 Bohr^3
2 (Th) Charge: 0.998698 Volume: 362.901 Bohr^3
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