webXRS

 Quantum number, spin, eigenvalue (lower set of states), degeneracy
 
           1          -1           1  0.0000000E+00           1
           1          -1           2   1.600000               1
           1          -1           3   1.950000               1
           1          -1           4   1.950000               2
           1          -1           5   2.600000               1
 
 Quantum number, spin, eigenvalue (lower set of states), degeneracy
 
           2           1           1  0.0000000E+00           1
           2           1           2   1.600000               1
           2           1           3   1.950000               1
           2           1           4   1.950000               2
           2           1           5   2.600000               1
 
 time writing and diagonalizing valence Hamiltonian matrix  4.3000001E-04
 ground state energies of each sector:
           1  0.0000000E+00
           2  0.0000000E+00
 
           1 belongs to the ground state sector and has degeneracy           1 
 ground state energy:  0.0000000E+00 spin:          -1
 Ground state occupations
 x^2-y^2 occupation:   1.00000000000000     
 z^2 occupation:  0.000000000000000E+000
 xy occupation:  0.000000000000000E+000
 xz occupation:  0.000000000000000E+000
 yz occupation:  0.000000000000000E+000
 
           2 belongs to the ground state sector and has degeneracy           1 
 ground state energy:  0.0000000E+00 spin:           1
 Ground state occupations
 x^2-y^2 occupation:   1.00000000000000     
 z^2 occupation:  0.000000000000000E+000
 xy occupation:  0.000000000000000E+000
 xz occupation:  0.000000000000000E+000
 yz occupation:  0.000000000000000E+000
 
 ground state is           2 -fold degenerate
 time writing and diagonalizing core Hamiltonian matrix  1.6711000E-02
 ---------------------------------------------------
 ---------------------------------------------------
 Succesful End
 Number of orbitals:           5
 Number of holes:           1
 Ncellsx=           1 Ncellsy=           1
 Total Hilbert space:          10 choose           1 =          10
 Valence spin-orbit coupling:  0.0000000E+00
 Sector:        Total Sz spin       Number of States in Sector
           1 :  2Sz =           -1 :           5
           2 :  2Sz =            1 :           5
 Projected Hilbert space, states used:
           1           5           5
           2           5           5
 Core hole total Hilbert space: (          10 choose           0 )times (6 times
           1 ) =           6
 Core hole partitioned Hilbert space:           6
 CH eigenstates used           6
 ---------------------------------------------------
 ---------------------------------------------------
 U:   7.520000    
 Uprime,J_H:
   6.120000      0.7000000     for dx^2-y^2/dxy orbitals
   5.520000       1.000000     for dx^2-y^2/dxz/yz orbitals
   5.320000       1.100000     for dx^2-y^2/dz^2 orbitals
 
 Condon-Shortly parameters used for 3d-3d [eV]:
 F0=   6.000000     F_2=  0.2000000     F_4=  2.0000000E-02
 
 Condon-Shortly parameters used for 3d-2p [eV]:
 F0=   6.000000     F^2=   6.126000     G^1=   4.630000     G^3=   2.630000    
 
 Xtal field 10Dq [eV]:  -1.666667     core hole spin orbit [eV]:   10.50000    
 
 spin exchange (4t^2/U) is  0.5319149    
 ---------------------------------------------------
 Total time for run:  0.2948830     seconds.