<div dir="ltr">Hi ,<div>I am trying to compute spin-orbit energies using def2-ecp TZVP basis but it seems the ECP28MWB does not have spin orbit terms (is that right?). If so, is there a way to perform spin-orbit calculation with def2- basis?</div><div><br></div><div>I expect to see 2, 2, 4-fold degenerate states in my calculation - instead I am getting 2 and 6 fold degeneracy. With DHF-ECP I am seeing correct energy ordering.</div><div><br></div><div>here is the partial output from def-ecp</div><div><br></div><div><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Spin-orbit eigenstates (energies)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> ======================</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> Nr E E-E0 E-E0 E-E(1) E-E(1) E-E(1)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> (au) (au) (cm-1) (au) (cm-1) (eV)</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 1 -23.87703633 0.00000000 0.00 0.00000000 0.00 0.0000</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 2 -23.87703633 0.00000000 0.00 0.00000000 0.00 0.0000</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 3 -23.82051581 0.05652052 12404.82 0.05652052 12404.82 1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 4 -23.82051581 0.05652052 12404.82 0.05652052 12404.82 1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 5 -23.82051510 0.05652122 12404.97 0.05652122 12404.97 1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 6 -23.82051510 0.05652122 12404.97 0.05652122 12404.97 1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 7 -23.82051440 0.05652192 12405.13 0.05652192 12405.13 1.5380</p>
<p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> 8 -23.82051440 0.05652192 12405.13 0.05652192 12405.13 1.5380</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">------- input </p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">***,<span style="background-color:rgb(230,230,0)">Rb</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">geometry={<span style="background-color:rgb(230,230,0)">Rb</span>};</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">basis=def2-TZVP</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{hf; occ,2,1,1,0,1,0,0,0; wf,9,1,1}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{multi;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> occ,2,2,2,0,2,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> frozen,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> closed,0,0,0,0,0,0,0,0;</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,1,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,2,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,3,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo"> wf,9,5,1,state,1</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">}</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,1,1; save, 4011.1}; e1=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,2,1; save, 4021.1}; e2=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,3,1; save, 4031.1}; e3=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci;wf,9,5,1; save, 4051.1}; e4=energd</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;min-height:13px"><br></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">
</p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo">{ci; hlsmat,ls,4011.1,4021.1,4031.1,4051.1; option,matel=1;print,hls=0}</p></div></div>