[molpro-user] state degeneracy - fundamental question

[Amit Sharma]

Hi All,
I perform mcscf-ci-so atom calculation for np mp electrons (3p5 4p1
electronic configuration). The  2s+1-L-J atomic term symbols are
triplet-D_3,2,1; triplet-P_2,1,0; triplet-S_1; singlet-D2; singlet-P1;
singlet-S0 and we expect a total of 36 states in spin-orbit calculation
plus the ground state which is singly degenerate.  The state averaging
looks right and the  configurations generated in mcscf and ci are as
expected. However, in spin orbit I only see 17 states (16+1).

Am I missing something here in my understanding or state counting? Also
there are atomic term symbols like 3D_3 which should generate 7 degenerate
states but I dont see that in SO output. Thanks in advance for your
help/advice. Amit

->> input

 ***, 3p5 4p1

 memory,100,m

 gprint,orbitals,civector


 basis=avdz

 geometry={Ar};

 hf

 multi

 ci

 hf

!! D2h symmetry

 {multi

 occ,3,3,3,0,3,0,0,0

 wf,18,1,2

 wf,18,4,2

 wf,18,6,2

 wf,18,7,2

 wf,18,1,0; state,2

 wf,18,4,0

 wf,18,6,0

 wf,18,7,0

 }

 text, triplet ci calculation

 {ci;wf,18,1,2;save,4012.2}; c1d=energd

 {ci;wf,18,4,2;save,4042.2}; c2d=energd

 {ci;wf,18,6,2;save,4062.2}; c3d=energd

 {ci;wf,18,7,2;save,4072.2}; c4d=energd

 text, singlet ci calculation

 {ci;wf,18,1,0;state,2;save,4010.2}; c5d=energd

 {ci;wf,18,4,0;save,4040.2}; c6d=energd

 {ci;wf,18,6,0;save,4060.2}; c7d=energd

 {ci;wf,18,7,0;save,4070.2}; c8d=energd

 list

{ci;hlsmat,ls,4012.2,4042.2,4062.2,4072.2, 4010.2,4040.2,4060.2, 4070.2}



-- SO output

   Nr  Sym         E             E-E0         E-E0           E-E(1)
E-E(1)      E-E(1)

                 (au)            (au)        (cm-1)           (au)
(cm-1)        (eV)

   1   1   -526.96014612     -0.00000000       -0.00      0.00000000
0.00      0.0000

   2   1   -526.46448743      0.49565868   108784.51      0.49565868
108784.51     13.4876

   3   1   -526.46308779      0.49705833   109091.69      0.49705833
109091.69     13.5256

   4   1   -526.46181508      0.49833104   109371.02      0.49833104
109371.02     13.5603

   5   1   -526.45672447      0.50342165   110488.28      0.50342165
110488.28     13.6988


   6   4   -526.47885339      0.48129273   105631.54      0.48129273
105631.54     13.0966

   7   4   -526.46395213      0.49619399   108901.99      0.49619399
108901.99     13.5021

   8   4   -526.46180154      0.49834458   109373.99      0.49834458
109373.99     13.5606

   9   4   -526.45743885      0.50270727   110331.49      0.50270727
110331.49     13.6794


  10   6   -526.47885340      0.48129272   105631.54      0.48129272
105631.54     13.0966

  11   6   -526.46394897      0.49619715   108902.69      0.49619715
108902.69     13.5022

  12   6   -526.46180523      0.49834089   109373.18      0.49834089
109373.18     13.5605

  13   6   -526.45744091      0.50270521   110331.04      0.50270521
110331.04     13.6793


  14   7   -526.47885338      0.48129274   105631.55      0.48129274
105631.55     13.0966

  15   7   -526.46394039      0.49620573   108904.57      0.49620573
108904.57     13.5024

  16   7   -526.46181480      0.49833131   109371.08      0.49833131
109371.08     13.5603

  17   7   -526.45744684      0.50269928   110329.74      0.50269928
110329.74     13.6791
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