[molpro-user] No complete coefficients showing up in the ELECTRON ORBITALS section?

[Jacky LIEVIN]

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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