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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: 1,468

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