Thank you very much for helping very helpful again
Best Wishes
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 occupiedIn 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.
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?
