<![CDATA[Multiwfn forum / Beta spin review]]> http://sobereva.com/wfnbbs/viewtopic.php?id=284 Tue, 25 Feb 2020 11:09:12 +0000 FluxBB <![CDATA[Re: Beta spin review]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=898#p898 Thank you very much for helping very helpful again
Best Wishes

]]> Tue, 25 Feb 2020 11:09:12 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=898#p898 <![CDATA[Re: Beta spin review]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=897#p897 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.

]]> Tue, 25 Feb 2020 09:56:31 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=897#p897 <![CDATA[Beta spin review]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=896#p896 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?

Oad7q3.jpg
Ads-z.jpg

]]> Mon, 24 Feb 2020 20:56:06 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=896#p896