HOMO energy and spin total

[Subin Adhikari]

Dear all,

The HOMO energy with spin total in a calculation and that again with EFG calculation in a different run without spin total (without FMO) shows the following results. (same set of control parameters were used)

The energy of an orbital with an occupation of 1 electron and that with 2 electrons are different. (vector 66)

My questions

1. Do we have to double the energy (for alpha and beta)? I think some fundamental steps are missing. The involvement of atoms and orbitals are different.

2. Is it irrelevant since the two outputs are from different sets of calculations, 1 with FMO and the other with EFG?

Any insight will help.

Thank you.

Sincerely,

Subin Adhikari

_________________________________________________________________________________

 Vector   66  Occ=1.000000D+00  E=-1.904459D-01
              MO Center=  2.1D+00,  1.6D+00, -2.4D-01, r^2= 2.2D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   352      0.494478  14 S  py              358      0.412700  14 S  py        
   355      0.229381  14 S  py              500     -0.117613  19 C  s        
   440      0.107230  17 C  s                11      0.053406   1 N  px        
   408     -0.052234  16 N  s                64      0.051797   3 C  s        
     8      0.051185   1 N  px              302      0.049401  12 N  s         

__________________________________________________________________________________

 Vector   66  Occ=2.000000D+00  E=-1.638755D-01
              MO Center=  2.0D+00,  1.6D+00, -2.4D-01, r^2= 2.4D+00
   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
  ----- ------------  ---------------      ----- ------------  ---------------
   352      0.478412  14 S  py              358      0.410305  14 S  py        
   355      0.233859  14 S  py              440      0.140919  17 C  s        
   500     -0.132548  19 C  s               302      0.065677  12 N  s        
     8      0.058026   1 N  px              408     -0.057009  16 N  s        
    11      0.054058   1 N  px                2      0.053403   1 N  s        

____________________________________________________________________________________