[molpro-user] No complete coefficients showing up in the ELECTRON ORBITALS section?
Jacky LIEVIN
jlievin at ulb.ac.be
Tue May 22 13:06:50 CEST 2018
Dear Laura,
In the Cs calculations the coefficients correspond to symmetry adapted basis functions. Atoms 4 and 5 are symmetry equivalent atoms, which means that they form symmetric or antisymmetric orbitals with respect to the symmetry plane. For instance a basis function 1s on atoms 4 and 5 will give the following symmetry adapted basis functions: 1/sqrt(2) (1s4 + 1s5) and 1/sqrt(2) (1s4 - 1s5), corresponding to A’ and A’’ CS point group symmetry, respectively.
In such a case, molpro only gives the coefficients on atom 4. You must thus consider that the coefficients are the same on atoms 5, with a sign change for molecular orbitals of A’’ symmetry.
Be careful that the symmetry adapted orbitals are normalized: you can check that C1 and CS coefficients differ by a factor of sqrt(2).
best wishes
Jacky
> Le 21 mai 2018 à 18:11, Hao, Hongxia <hongxia_hao at brown.edu> a écrit :
>
> Dear Molpro users,
>
> When I tried to do a molecular orbital composition analysis, I read the basis function coefficients from the electron orbitals section. But when I open the symmetry of the geometry, it cannot print all the basis, but have all the basis information when I closed the symmetry option. For example, CH3I molecule,
>
> when I use C1 point group, it showed all the coefficients of 5 atoms like the following:
> 1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py
> 1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+
> 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+
> 1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 2 1s
> 2 1s 2 1s 2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px
> 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+
> 2 3d2+ 2 3d1- 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 3 1s
> 3 1s 3 1s 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 3d0 3 3d2-
> 3 3d1+ 3 3d2+ 3 3d1- 4 1s 4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px
> 4 2py 4 2pz 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 5 1s 5 1s 5 1s
> 5 2px 5 2py 5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+
> 5 3d1-
>
> But when I use Cs point group, it only showed coefficients for 4 atoms like the following:
> 1 1s 1 1s 1 1s 1 1s 1 1s 1 2py 1 2pz 1 2py 1 2pz 1 2py
> 1 2pz 1 2py 1 2pz 1 3d0 1 3d2+ 1 3d1- 1 3d0 1 3d2+ 1 3d1- 1 3d0
> 1 3d2+ 1 3d1- 1 4f1- 1 4f0 1 4f3- 1 4f2+ 2 1s 2 1s 2 1s 2 1s
> 2 2py 2 2pz 2 2py 2 2pz 2 2py 2 2pz 2 3d0 2 3d2+ 2 3d1- 2 3d0
> 2 3d2+ 2 3d1- 2 4f1- 2 4f0 2 4f3- 2 4f2+ 3 1s 3 1s 3 1s 3 2py
> 3 2pz 3 2py 3 2pz 3 3d0 3 3d2+ 3 3d1- 4 1s 4 1s 4 1s 4 2py
> 4 2pz 4 2px 4 2py 4 2pz 4 2px 4 3d0 4 3d2+ 4 3d1- 4 3d2- 4 3d1+
>
> What should I do if I want to keep the symmetry and want to have all the coefficients for all the atoms in my system?
>
> Thanks in advance!
>
> Sincerely
> Laura
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