<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Amit,<div class=""><br class=""></div><div class="">it looks to me like you’ve forgotten to include many of the necessary degenerate states in your multi and ci, e.g., the triplet-S in symmetry 1, the Pz components of the P states, and I think 3 of the 5 for the D states. This is why your degeneracies in multi are not perfect as well.</div><div class=""><br class=""></div><div class="">best regards,</div><div class=""><br class=""></div><div class="">-Kirk</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On Apr 24, 2016, at 6:27 AM, Amit Sharma <<a href="mailto:greifsw@gmail.com" class="">greifsw@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class="">Hi All,<div class="">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 class=""><br class=""></div><div class="">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 class=""><br class=""></div><div class="">->> input</div><div class=""><br class=""></div><div class=""><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> ***, 3p5 4p1 </span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> memory,100,m</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> gprint,orbitals,civector</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo; min-height: 15px;" class=""><span style="" class=""></span><br class=""></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> basis=avdz</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> geometry={Ar};</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> hf</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> multi</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""> ci<br class=""></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> hf</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class="">!! D2h symmetry</div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {multi</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> occ,3,3,3,0,3,0,0,0</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,1,2</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,4,2</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,6,2</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,7,2</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,1,0; state,2</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,4,0</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,6,0</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> wf,18,7,0</span></div><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo" class="">
</p><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> }</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> text, triplet ci calculation</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,1,2;save,4012.2}; c1d=energd</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,4,2;save,4042.2}; c2d=energd</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,6,2;save,4062.2}; c3d=energd</span></div><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo" class="">
</p><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,7,2;save,4072.2}; c4d=energd</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> text, singlet ci calculation</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,1,0;state,2;save,4010.2}; c5d=energd</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,4,0;save,4040.2}; c6d=energd</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,6,0;save,4060.2}; c7d=energd</span></div><p style="margin:0px;font-size:13px;line-height:normal;font-family:Menlo" class="">
</p><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> {ci;wf,18,7,0;save,4070.2}; c8d=energd</span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-family:Menlo;font-size:13px" class=""> </span><font face="Menlo" class="">list</font></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class="">{ci;hlsmat,ls,4012.2,4042.2,4062.2,4072.2, 4010.2,4040.2,4060.2, 4070.2}</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""><br class=""></span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""><br class=""></span></div><div style="margin: 0px; line-height: normal;" class=""><span style="font-family:Menlo;font-size:13px" class="">-- SO </span><font face="Menlo" class="">output</font></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1)</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> (au) (au) (cm-1) (au) (cm-1) (eV)</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 1 1 -526.96014612 -0.00000000 -0.00 0.00000000 0.00 0.0000</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 2 1 -526.46448743 0.49565868 108784.51 0.49565868 108784.51 13.4876</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 3 1 -526.46308779 0.49705833 109091.69 0.49705833 109091.69 13.5256</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 4 1 -526.46181508 0.49833104 109371.02 0.49833104 109371.02 13.5603</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 5 1 -526.45672447 0.50342165 110488.28 0.50342165 110488.28 13.6988</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo; min-height: 15px;" class=""><span style="" class=""></span><br class=""></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 6 4 -526.47885339 0.48129273 105631.54 0.48129273 105631.54 13.0966</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 7 4 -526.46395213 0.49619399 108901.99 0.49619399 108901.99 13.5021</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 8 4 -526.46180154 0.49834458 109373.99 0.49834458 109373.99 13.5606</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 9 4 -526.45743885 0.50270727 110331.49 0.50270727 110331.49 13.6794</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo; min-height: 15px;" class=""><span style="" class=""></span><br class=""></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 10 6 -526.47885340 0.48129272 105631.54 0.48129272 105631.54 13.0966</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 11 6 -526.46394897 0.49619715 108902.69 0.49619715 108902.69 13.5022</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 12 6 -526.46180523 0.49834089 109373.18 0.49834089 109373.18 13.5605</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 13 6 -526.45744091 0.50270521 110331.04 0.50270521 110331.04 13.6793</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo; min-height: 15px;" class=""><span style="" class=""></span><br class=""></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 14 7 -526.47885338 0.48129274 105631.55 0.48129274 105631.55 13.0966</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 15 7 -526.46394039 0.49620573 108904.57 0.49620573 108904.57 13.5024</span></div><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 16 7 -526.46181480 0.49833131 109371.08 0.49833131 109371.08 13.5603</span></div><p style="margin:0px;line-height:normal" class="">
</p><div style="margin: 0px; font-size: 13px; line-height: normal; font-family: Menlo;" class=""><span style="" class=""> 17 7 -526.45744684 0.50269928 110329.74 0.50269928 110329.74 13.6791</span></div></div></div>
_______________________________________________<br class="">Molpro-user mailing list<br class=""><a href="mailto:Molpro-user@molpro.net" class="">Molpro-user@molpro.net</a><br class="">https://urldefense.proofpoint.com/v2/url?u=http-3A__www.molpro.net_mailman_listinfo_molpro-2Duser&d=CwICAg&c=C3yme8gMkxg_ihJNXS06ZyWk4EJm8LdrrvxQb-Je7sw&r=mqaXWsZ0ghQR-pXvPLjY_g&m=m9H2JfzoOgU2Hx-OHNpkSJDWBxvmM-oo5lzPrMwGwGw&s=x3PFur2RWypUIbnDyk0cklk2uABrimyULTP0AeleYVQ&e= </div></blockquote></div><br class=""></div></body></html>