Multiwfn forum

taha55

Member

Registered: 2019-09-19

Posts: 37

Beta spin review

Beta orbitals are not visible when calculating Orbital composition analysis of the molecule with multiplicity = 2 as a result of calculation.
Can you help with this? What should I do to make beta orbitals appear at the end of the calculation?

Last edited by taha55 (2020-02-24 20:59:20)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Beta spin review

Index of Beta orbitals is after that of alpha orbitals. This can be clearly seen from the output information after loading a wavefunction containing unrestricted wavefunction:

... Atoms: 3, Basis functions: 19, GTFs: 36 Total energy: -76.125434181439 Hartree, Virial ratio: 1.99965469 This is an unrestricted single-determinant wavefunction 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

In addition, if you enter main function 0 and select "Show all" in "Orbital info." in menu bar, you can see e.g.

1 E(au/eV): -19.33565 -526.1498 Occ: 1.000000 Typ: A 2 E(au/eV): -1.18124 -32.1433 Occ: 1.000000 Typ: A 3 E(au/eV): -0.66585 -18.1187 Occ: 1.000000 Typ: A 4 E(au/eV): -0.53474 -14.5510 Occ: 1.000000 Typ: A 5 E(au/eV): -0.53146 -14.4618 Occ: 1.000000 Typ: A 6 E(au/eV): -0.06039 -1.6432 Occ: 1.000000 Typ: A 7 E(au/eV): 0.07290 1.9838 Occ: 0.000000 Typ: A 8 E(au/eV): 0.71656 19.4986 Occ: 0.000000 Typ: A ... 20 ( 1) E(au/eV): -19.30115 -525.2110 Occ: 1.000000 Typ: B 21 ( 2) E(au/eV): -1.09028 -29.6680 Occ: 1.000000 Typ: B 22 ( 3) E(au/eV): -0.63075 -17.1635 Occ: 1.000000 Typ: B 23 ( 4) E(au/eV): -0.48896 -13.3051 Occ: 1.000000 Typ: B ...

As you can see, in this example the beta orbital 3 corresponds to total index of 22. Therefore, if you want to examine orbital composition of 3, you should input 22.

taha55

Member

Registered: 2019-09-19

Posts: 37

Re: Beta spin review

Thank you very much for helping very helpful again
Best Wishes