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phil.engel98

Member

Registered: 2022-10-06

Posts: 3

Spin Density at the Nuclues – From which orbitals does it rise?

Multiwfn can print out the spin density at a nucles. Is it possible to find out from which orbitals the spin density at the nucleus rises?

Thanks for your help!
Best wishes
Philipp

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Spin Density at the Nuclues – From which orbitals does it rise?

This can be realized by Multiwfn. After booting up Multiwfn and load a wavefunction file, enter the following commands
1 // Enter main function 1
d // Decompose real space function at a point to orbital contributions
[Input X,Y,Z of a nucleus]
1 // Unit is Bohr (also you can choose 2 to select Angstrom)
5 // Spin density
[Press ENTER button] // Contribution from 10 orbitals having largest contributions will be shown

Then you can see

Contribution from orbital 20 (occ= 1.000000): -0.13833944E+03 a.u. Contribution from orbital 1 (occ= 1.000000): 0.13820669E+03 a.u. Contribution from orbital 2 (occ= 1.000000): 0.63424863E+01 a.u. Contribution from orbital 21 (occ= 1.000000): -0.60051753E+01 a.u. Contribution from orbital 6 (occ= 1.000000): 0.12114241E+01 a.u. Contribution from orbital 23 (occ= 1.000000): -0.57635741E+00 a.u. Contribution from orbital 5 (occ= 1.000000): 0.57405887E+00 a.u. Contribution from orbital 22 (occ= 1.000000): -0.67708475E-35 a.u. Contribution from orbital 4 (occ= 1.000000): 0.95628644E-65 a.u. Contribution from orbital 3 (occ= 1.000000): 0.00000000E+00 a.u. Sum of above values: 0.14136869E+01 a.u. Exact value: 0.14136869E+01 a.u.

The "exact value" is actual spin density at the given point, "Sum of above values" is sum of the printed terms.

Please also note that the index of beta orbitals is after that of alpha orbitals. After loading the file, you can see such as following information from screen

Orbitals from 1 to 19 are alpha, from 1 to 6 are occupied Orbitals from 20 to 38 are beta, from 20 to 23 are occupied

Therefore e.g. orbitals 20 and 21 are the first and second beta orbitals, respectively.

phil.engel98

Member

Registered: 2022-10-06

Posts: 3

Re: Spin Density at the Nuclues – From which orbitals does it rise?

Thank you for your fast answer. This helps a lot!! My strongest contributions start in the region of E+06. Is there a possibility to show more decimal digits?

This can be realized by Multiwfn. After booting up Multiwfn and load a wavefunction file, enter the following commands
1 // Enter main function 1
d // Decompose real space function at a point to orbital contributions
[Input X,Y,Z of a nucleus]
1 // Unit is Bohr (also you can choose 2 to select Angstrom)
5 // Spin density
[Press ENTER button] // Contribution from 10 orbitals having largest contributions will be shown

Then you can see

Contribution from orbital 20 (occ= 1.000000): -0.13833944E+03 a.u. Contribution from orbital 1 (occ= 1.000000): 0.13820669E+03 a.u. Contribution from orbital 2 (occ= 1.000000): 0.63424863E+01 a.u. Contribution from orbital 21 (occ= 1.000000): -0.60051753E+01 a.u. Contribution from orbital 6 (occ= 1.000000): 0.12114241E+01 a.u. Contribution from orbital 23 (occ= 1.000000): -0.57635741E+00 a.u. Contribution from orbital 5 (occ= 1.000000): 0.57405887E+00 a.u. Contribution from orbital 22 (occ= 1.000000): -0.67708475E-35 a.u. Contribution from orbital 4 (occ= 1.000000): 0.95628644E-65 a.u. Contribution from orbital 3 (occ= 1.000000): 0.00000000E+00 a.u. Sum of above values: 0.14136869E+01 a.u. Exact value: 0.14136869E+01 a.u.

The "exact value" is actual spin density at the given point, "Sum of above values" is sum of the printed terms.

Please also note that the index of beta orbitals is after that of alpha orbitals. After loading the file, you can see such as following information from screen

Orbitals from 1 to 19 are alpha, from 1 to 6 are occupied Orbitals from 20 to 38 are beta, from 20 to 23 are occupied

Therefore e.g. orbitals 20 and 21 are the first and second beta orbitals, respectively.

Last edited by phil.engel98 (2022-10-06 11:21:26)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: Spin Density at the Nuclues – From which orbitals does it rise?

I don't understand your meaning. Multiwfn outputs the data using scientific format with eight significant digits, it is adequately accurate even if the magnitude reaches 1E6.