<div dir="ltr">Hi All,<div>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).</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=""> Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1)</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> (au) (au) (cm-1) (au) (cm-1) (eV)</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 1 1 -526.96014612 -0.00000000 -0.00 0.00000000 0.00 0.0000</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 2 1 -526.46448743 0.49565868 108784.51 0.49565868 108784.51 13.4876</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 3 1 -526.46308779 0.49705833 109091.69 0.49705833 109091.69 13.5256</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 4 1 -526.46181508 0.49833104 109371.02 0.49833104 109371.02 13.5603</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 5 1 -526.45672447 0.50342165 110488.28 0.50342165 110488.28 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 4 -526.47885339 0.48129273 105631.54 0.48129273 105631.54 13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 7 4 -526.46395213 0.49619399 108901.99 0.49619399 108901.99 13.5021</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 8 4 -526.46180154 0.49834458 109373.99 0.49834458 109373.99 13.5606</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 9 4 -526.45743885 0.50270727 110331.49 0.50270727 110331.49 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 6 -526.47885340 0.48129272 105631.54 0.48129272 105631.54 13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 11 6 -526.46394897 0.49619715 108902.69 0.49619715 108902.69 13.5022</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 12 6 -526.46180523 0.49834089 109373.18 0.49834089 109373.18 13.5605</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 13 6 -526.45744091 0.50270521 110331.04 0.50270521 110331.04 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 7 -526.47885338 0.48129274 105631.55 0.48129274 105631.55 13.0966</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 15 7 -526.46394039 0.49620573 108904.57 0.49620573 108904.57 13.5024</span></p><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo"><span style=""> 16 7 -526.46181480 0.49833131 109371.08 0.49833131 109371.08 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 7 -526.45744684 0.50269928 110329.74 0.50269928 110329.74 13.6791</span></p></div></div>