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<p>Dear Molpro Users,</p><p><br></p><p>I have been calculating the electronic structure of Ta atom using CASSCF with aug-cc-pVTZ-PP basis sets.</p><p><br></p><p>The ground state of Ta atom is known to be 5d3 6s2. (The corresponding term symbol is ^4F)</p><p><br></p><p>I would like to obtain all microstates energy which can be generated from 5d3 6s2, such as ^4P, ^2H, ^2G, ^2F, ^2D(two), ^2P.</p><p><br></p><p>Actually I can successfully simulate the 4F and 4P states using following input.</p><p><br></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">*******************************</span></p><p>{multi;</p><p> occ,4,1,1,1,1,1,1,0;</p><p>closed,1,1,1,0,1,0,0,0;</p><p>config;</p><p> wf,13,1,3;state,1;</p><p> select</p><p> con,2 0 0 1 1 1</p><p> wf,13,4,3;state,3;</p><p> select</p><p> con,2 1 0 0 1 1</p><p> con,2 0 1 0 1 1</p><p> con,2 1 1 1 0 0</p><p> wf,13,6,3;state,3;</p><p> select</p><p> con,2 1 0 1 0 1</p><p> con,2 0 1 1 0 1</p><p> con,2 1 1 0 1 0</p><p> wf,13,7,3;state,3;</p><p> select</p><p> con,2 1 0 1 1 0</p><p> con,2 0 1 1 1 0</p><p> con,2 1 1 0 0 1</p><p>}</p><p>*******************************</p><p><br></p><p>D2h symmetry is employed and the corresponding MULTI orbitals are [6s, 5d, 5d](in Irrep1), [5d](in Irrep4), <span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">[5d](in Irrep6),</span><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"> and </span><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">[5d](in Irrep7).</span></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"><br></span></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">In the quartet case, the number of CSF and the number of state are equal and there is no problem.</span></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"><br></span></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">The problem occurs for the doublet term symbol.(</span><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">^2H, </span><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">^2G, ^2F, ^2D(two), ^2P.)</span></p><p><br></p><p>The number of following selected configurations is only 30 (in my input file below, 9+7+7+7=30), but the sum of the microstates of the above doublet term symbols are 40.(11+9+7+5*2+3=40)</p><p><br></p><p>If the number of state is increased upto 10 which is larger than the number of CSF(9 for Irrep1, 7 for Irrep 4,6,7), MOLPRO yields the error message.</p><p><br></p><p>This is my input file for the doublet term symbols. </p><p><br></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">*******************************</span></p><p>memory,1000,m;</p><p><br></p><p><span style="font-size: 11pt; line-height: 1.2;">geometry={Ta}</span></p><p><br></p><p>basis=aug-cc-pVTZ-PP</p><p><br></p><p>{rhf,maxit=100</p><p> occ,4,1,1,1,1,0,0,0</p><p>closed,2,1,1,0,1,0,0,0</p><p> wf,13,4,3;</p><p>OrbPrint,3</p><p>}</p><p><br></p><p>{multi;</p><p> occ,4,1,1,1,1,1,1,0;</p><p>closed,1,1,1,0,1,0,0,0;</p><p>config;</p><p> wf,13,1,1;state,9;</p><p> select</p><p> con,2 2 1 0 0 0</p><p> con,2 1 2 0 0 0</p><p> con,2 1 0 2 0 0</p><p> con,2 1 0 0 2 0</p><p> con,2 1 0 0 0 2</p><p> con,2 0 1 2 0 0</p><p> con,2 0 1 0 2 0</p><p> con,2 0 1 0 0 2</p><p> con,2 0 0 1 1 1</p><p> wf,13,4,1;state,7;</p><p> select</p><p> con,2 2 0 1 0 0</p><p> con,2 0 2 1 0 0</p><p> con,2 0 0 1 2 0</p><p> con,2 0 0 1 0 2</p><p> con,2 1 1 1 0 0</p><p> con,2 1 0 0 1 1</p><p> con,2 0 1 0 1 1</p><p> wf,13,6,1;state,7;</p><p> select</p><p> con,2 2 0 0 1 0</p><p> con,2 0 2 0 1 0</p><p> con,2 0 0 2 1 0</p><p> con,2 0 0 0 1 2</p><p> con,2 1 1 0 1 0</p><p> con,2 1 0 1 0 1</p><p> con,2 0 1 1 0 1</p><p> wf,13,7,1;state,7;</p><p> select</p><p> con,2 2 0 0 0 1</p><p> con,2 0 2 0 0 1</p><p> con,2 0 0 0 2 1</p><p> con,2 0 0 2 0 1</p><p> con,2 1 1 0 0 1</p><p> con,2 1 0 1 1 0</p><p> con,2 0 1 1 1 0</p><p>}</p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">*******************************</span></p><p><span style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"><br></span></p><p style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">I don't know how to include all the microstates of the doublet term symbol? </p><p style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">Could you give me any advice?</p><p style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"><br></p><p style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;">Best regards,</p><p style="font-size: 14.6666669845581px; line-height: 17.6000003814697px;"><br></p><br><table width="99%" align="center"><tbody><tr valign="top"><td><p><span style="font-family: Arial;">---------------------------------------------------</span><br><span style="font-family: Arial;"><b>Hyungjun Kim</b>, Ph. D. Student,</span><br><span style="font-family: Arial;">Quantum Chemistry Laboratory, Department of Chemistry,</span></p><p><span style="font-family: Arial;">Korea Advanced Institute of Science and Technology [KAIST],</span><br><span style="font-family: Arial;">Daejeon 305-701, Korea</span><br><span style="font-family: Arial;">e-mail: </span><a href="mailto:hyungjun96@kaist.ac.kr"><span style="font-family: Arial;">hyungjun96@kaist.ac.kr</span></a><span style="font-family: Arial;"> or hyungjun96@gmail.com</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">phone : +82-42-350-2861</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">mobile phone : +82-10-8537-5051</span></p><span style="font-family: Arial;">
</span><p><span style="font-family: Arial;">web : http://qclab.kaist.ac.kr</span><br></p></td></tr></tbody></table><p><br></p>
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