<div dir="ltr">Hi All,<div>I perform mcscf-ci-so atom calculation for np mp electrons (3p5 4p1 electronic configuration). The Â 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 Â configurations generated in mcscf and ci are as expected. However, in spin orbit I only see 17 states (16+1).</div><div><br></div><div>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</div><div><br></div><div>->> input</div><div><br></div><div><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> ***, 3p5 4p1 </span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> memory,100,m</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> gprint,orbitals,civector</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span style=""></span><br></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> basis=avdz</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> geometry={Ar};</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> hf</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> multi</span></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"> ci<br></p>
<p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> hf</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo">!! D2h symmetry</p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {multi</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> occ,3,3,3,0,3,0,0,0</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,1,2</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,4,2</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,6,2</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,7,2</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,1,0; state,2</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,4,0</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,6,0</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> wf,18,7,0</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo">










</p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> }</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> text, triplet ci calculation</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,1,2;save,4012.2}; c1d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,4,2;save,4042.2}; c2d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,6,2;save,4062.2}; c3d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo">



</p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,7,2;save,4072.2}; c4d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> text, singlet ci calculation</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,1,0;state,2;save,4010.2}; c5d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,4,0;save,4040.2}; c6d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,6,0;save,4060.2}; c7d=energd</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo">



</p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> {ci;wf,18,7,0;save,4070.2}; c8d=energd</span></p><p style="margin:0px;line-height:normal"><span style="font-family:Menlo;font-size:13px"> </span><font face="Menlo">list</font></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">{ci;hlsmat,ls,4012.2,4042.2,4062.2,4072.2, 4010.2,4040.2,4060.2, 4070.2}</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""><br></span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""><br></span></p><p style="margin:0px;line-height:normal"><span style="font-family:Menlo;font-size:13px">-- SO </span><font face="Menlo">output</font></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  Â Nr  Sym Â  Â  Â  Â  E Â  Â  Â  Â  Â  Â  E-E0 Â  Â  Â  Â  E-E0 Â  Â  Â  Â  Â  E-E(1)  Â  Â  E-E(1)  Â  Â  E-E(1)</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   Â  Â  Â  Â  Â  Â  Â  (au)  Â  Â  Â  Â  Â  (au)  Â  Â  Â  (cm-1) Â  Â  Â  Â  Â  (au) Â  Â  Â  (cm-1)  Â  Â  Â  (eV)</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   1 Â  1 Â  -526.96014612 Â  Â  -0.00000000 Â  Â  Â  -0.00  Â  Â  0.00000000  Â  Â  Â  0.00  Â  Â  0.0000</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   2 Â  1 Â  -526.46448743  Â  Â  0.49565868 Â  108784.51  Â  Â  0.49565868 Â  108784.51 Â  Â  13.4876</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   3 Â  1 Â  -526.46308779  Â  Â  0.49705833 Â  109091.69  Â  Â  0.49705833 Â  109091.69 Â  Â  13.5256</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   4 Â  1 Â  -526.46181508  Â  Â  0.49833104 Â  109371.02  Â  Â  0.49833104 Â  109371.02 Â  Â  13.5603</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   5 Â  1 Â  -526.45672447  Â  Â  0.50342165 Â  110488.28  Â  Â  0.50342165 Â  110488.28 Â  Â  13.6988</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span style=""></span><br></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   6 Â  4 Â  -526.47885339  Â  Â  0.48129273 Â  105631.54  Â  Â  0.48129273 Â  105631.54 Â  Â  13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   7 Â  4 Â  -526.46395213  Â  Â  0.49619399 Â  108901.99  Â  Â  0.49619399 Â  108901.99 Â  Â  13.5021</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   8 Â  4 Â  -526.46180154  Â  Â  0.49834458 Â  109373.99  Â  Â  0.49834458 Â  109373.99 Â  Â  13.5606</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">   9 Â  4 Â  -526.45743885  Â  Â  0.50270727 Â  110331.49  Â  Â  0.50270727 Â  110331.49 Â  Â  13.6794</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span style=""></span><br></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  10 Â  6 Â  -526.47885340  Â  Â  0.48129272 Â  105631.54  Â  Â  0.48129272 Â  105631.54 Â  Â  13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  11 Â  6 Â  -526.46394897  Â  Â  0.49619715 Â  108902.69  Â  Â  0.49619715 Â  108902.69 Â  Â  13.5022</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  12 Â  6 Â  -526.46180523  Â  Â  0.49834089 Â  109373.18  Â  Â  0.49834089 Â  109373.18 Â  Â  13.5605</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  13 Â  6 Â  -526.45744091  Â  Â  0.50270521 Â  110331.04  Â  Â  0.50270521 Â  110331.04 Â  Â  13.6793</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo;min-height:15px"><span style=""></span><br></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  14 Â  7 Â  -526.47885338  Â  Â  0.48129274 Â  105631.55  Â  Â  0.48129274 Â  105631.55 Â  Â  13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  15 Â  7 Â  -526.46394039  Â  Â  0.49620573 Â  108904.57  Â  Â  0.49620573 Â  108904.57 Â  Â  13.5024</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  16 Â  7 Â  -526.46181480  Â  Â  0.49833131 Â  109371.08  Â  Â  0.49833131 Â  109371.08 Â  Â  13.5603</span></p><p style="margin:0px;line-height:normal">




















</p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style="">  17 Â  7 Â  -526.45744684  Â  Â  0.50269928 Â  110329.74  Â  Â  0.50269928 Â  110329.74 Â  Â  13.6791</span></p></div></div>