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