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Dear Wanlu,
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<div class="">are you sure the ECP you used included the SO parameters and not just the scalar ones?</div>
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<div class="">best,</div>
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</div>
<div class="">-Kirk</div>
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<div>
<blockquote type="cite" class="">
<div class="">On Dec 21, 2016, at 3:29 AM, Wanlu Li <<a href="mailto:wanluli0716@gmail.com" class="">wanluli0716@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">Dear Molpro users,
<div class="">Greetings!</div>
<div class="">I'm using MOLPRO 2012 to calculate the CASSCF/SO energies with the diagonalized values obtained from CASPT2 method, but I found that there is no SO splitting. This is a heavy molecule containing Bi and must have strong SO effect.</div>
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<div class="">I used no symmetry for my system and the following is the input part:</div>
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</div>
<div class="">
<div class=""><font face="garamond, serif" class=""> e_00=-452.13474035 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_11=-452.05801678 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_21=-452.05807425 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_31=-452.02400192 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_41=-452.02400190 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_51=-452.00717351 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_61=-452.00717351 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_71=-451.99405747 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_81=-451.99405748 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_91=-451.97235095 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_101=-451.97235095 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_13=-452.04062682 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_23=-452.04062684 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_33=-451.98432662 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_43=-451.98427832 AU</font></div>
<div class=""><font face="garamond, serif" class=""> e_53=-451.98427832 AU</font></div>
</div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class="">
<div class=""><font face="garamond, serif" class=""> {hf,maxit=300,orbprint=20;</font></div>
<div class=""><font face="garamond, serif" class=""> wf,nelec=52,sym=1,spin=2,charge=-1;</font></div>
<div class=""><font face="garamond, serif" class=""> start,2100.2;</font></div>
<div class=""><font face="garamond, serif" class=""> !rotate,27.1,23.1,0;</font></div>
<div class=""><font face="garamond, serif" class=""> save,2100.2;</font></div>
<div class=""><font face="garamond, serif" class=""> !occ,9,2,2,0;</font></div>
<div class=""><font face="garamond, serif" class=""> }</font></div>
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</font></div>
<div class=""><font face="garamond, serif" class=""> {MCSCF</font></div>
<div class=""><font face="garamond, serif" class=""> occ,31</font></div>
<div class=""><font face="garamond, serif" class=""> closed,21</font></div>
<div class=""><font face="garamond, serif" class=""> WF,52,1,2</font></div>
<div class=""><font face="garamond, serif" class=""> state,1</font></div>
<div class=""><font face="garamond, serif" class=""> !start,2140.2</font></div>
<div class=""><font face="garamond, serif" class=""> WF,51,1,1</font></div>
<div class=""><font face="garamond, serif" class=""> state,10</font></div>
<div class=""><font face="garamond, serif" class=""> WF,51,1,3</font></div>
<div class=""><font face="garamond, serif" class=""> state,5</font></div>
<div class=""><font face="garamond, serif" class=""> orbital,2140.2</font></div>
<div class=""><font face="garamond, serif" class=""> pspace,0</font></div>
</div>
<div class="">
<div class=""><font face="garamond, serif" class=""> maxit,39</font></div>
<div class=""><font face="garamond, serif" class=""> {ITERATIONS;</font></div>
<div class=""><font face="garamond, serif" class=""> DO,UNCOUPLE,1,TO,2; }</font></div>
<div class=""><font face="garamond, serif" class=""> }</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> {ci;</font></div>
<div class=""><font face="garamond, serif" class=""> occ,31</font></div>
<div class=""><font face="garamond, serif" class=""> core,21</font></div>
<div class=""><font face="garamond, serif" class=""> closed,21</font></div>
<div class=""><font face="garamond, serif" class=""> WF,52,1,2;state,1;noexc;save 4000.2;maxiter,500,500;}</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> {ci;</font></div>
<div class=""><font face="garamond, serif" class=""> occ,31</font></div>
<div class=""><font face="garamond, serif" class=""> core,21</font></div>
<div class=""><font face="garamond, serif" class=""> closed,21</font></div>
<div class=""><font face="garamond, serif" class=""> WF,51,1,1;state,10;noexc;save 4001.2;maxiter,500,500;}</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> {ci;</font></div>
</div>
<div class="">
<div class=""><font face="garamond, serif" class=""> occ,31</font></div>
<div class=""><font face="garamond, serif" class=""> core,21</font></div>
<div class=""><font face="garamond, serif" class=""> closed,21</font></div>
<div class=""><font face="garamond, serif" class=""> WF,51,1,3;state,5;noexc;save 4002.2;maxiter,500,500;}</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> hlsdiag=[e_00,e_11,e_21,e_31,e_41,e_51,e_61,e_71,e_81,e_91,e_101,e_13,e_23,e_33,e_43,e_53]</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> {ci;</font></div>
<div class=""><font face="garamond, serif" class=""> hlsmat,ecp,4000.2,4001.2,4002.2</font></div>
<div class=""><font face="garamond, serif" class=""> print,hls=1,vls=0}</font></div>
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</font></div>
<div class=""><font face="garamond, serif" class=""> pop;</font></div>
</div>
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</div>
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</div>
<div class="">The SO results in the output are:</div>
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<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> Spin-orbit eigenstates (energies)</font></div>
<div class=""><font face="garamond, serif" class=""> ======================</font></div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="garamond, serif" class=""> Nr E E-E0 E-E0 E-E(1) E-E(1) E-E(1)</font></div>
<div class=""><font face="garamond, serif" class=""> (au) (au) (cm-1) (au) (cm-1) (eV)</font></div>
<div class=""><font face="garamond, serif" class=""> 1 -452.13474035 0.00000000 0.00 0.00000000 0.00 0.0000</font></div>
<div class=""><font face="garamond, serif" class=""> 2 -452.13474035 0.00000000 0.00 0.00000000 0.00 0.0000</font></div>
<div class=""><font face="garamond, serif" class=""> 3 -452.13474035 0.00000000 0.00 0.00000000 0.00 0.0000</font></div>
<div class=""><font face="garamond, serif" class=""> 4 -452.05807425 0.07666610 16826.26 0.07666610 16826.26 2.0862</font></div>
<div class=""><font face="garamond, serif" class=""> 5 -452.05807425 0.07666610 16826.26 0.07666610 16826.26 2.0862</font></div>
<div class=""><font face="garamond, serif" class=""> 6 -452.05801678 0.07672357 16838.88 0.07672357 16838.88 2.0878</font></div>
<div class=""><font face="garamond, serif" class=""> 7 -452.05801678 0.07672357 16838.88 0.07672357 16838.88 2.0878</font></div>
<div class=""><font face="garamond, serif" class=""> 8 -452.04062684 0.09411351 20655.53 0.09411351 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 9 -452.04062684 0.09411351 20655.53 0.09411351 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 10 -452.04062684 0.09411351 20655.53 0.09411351 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 11 -452.04062684 0.09411351 20655.53 0.09411351 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 12 -452.04062682 0.09411353 20655.53 0.09411353 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 13 -452.04062682 0.09411353 20655.53 0.09411353 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 14 -452.04062682 0.09411353 20655.53 0.09411353 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 15 -452.04062682 0.09411353 20655.53 0.09411353 20655.53 2.5610</font></div>
<div class=""><font face="garamond, serif" class=""> 16 -452.02400192 0.11073843 24304.28 0.11073843 24304.28 3.0133</font></div>
<div class=""><font face="garamond, serif" class=""> 17 -452.02400192 0.11073843 24304.28 0.11073843 24304.28 3.0133</font></div>
<div class=""><font face="garamond, serif" class=""> 18 -452.02400190 0.11073845 24304.28 0.11073845 24304.28 3.0133</font></div>
<div class=""><font face="garamond, serif" class=""> 19 -452.02400190 0.11073845 24304.28 0.11073845 24304.28 3.0133</font></div>
<div class=""><font face="garamond, serif" class=""> 20 -452.00717351 0.12756684 27997.69 0.12756684 27997.69 3.4713</font></div>
<div class=""><font face="garamond, serif" class=""> 21 -452.00717351 0.12756684 27997.69 0.12756684 27997.69 3.4713</font></div>
<div class=""><font face="garamond, serif" class=""> 22 -452.00717351 0.12756684 27997.69 0.12756684 27997.69 3.4713</font></div>
<div class=""><font face="garamond, serif" class=""> 23 -452.00717351 0.12756684 27997.69 0.12756684 27997.69 3.4713</font></div>
<div class=""><font face="garamond, serif" class=""> 24 -451.99405748 0.14068287 30876.32 0.14068287 30876.32 3.8282</font></div>
<div class=""><font face="garamond, serif" class=""> 25 -451.99405748 0.14068287 30876.32 0.14068287 30876.32 3.8282</font></div>
<div class=""><font face="garamond, serif" class=""> 26 -451.99405747 0.14068288 30876.32 0.14068288 30876.32 3.8282</font></div>
<div class=""><font face="garamond, serif" class=""> 27 -451.99405747 0.14068288 30876.32 0.14068288 30876.32 3.8282</font></div>
<div class=""><font face="garamond, serif" class=""> 28 -451.98432662 0.15041373 33012.00 0.15041373 33012.00 4.0930</font></div>
<div class=""><font face="garamond, serif" class=""> 29 -451.98432662 0.15041373 33012.00 0.15041373 33012.00 4.0930</font></div>
<div class=""><font face="garamond, serif" class=""> 30 -451.98432662 0.15041373 33012.00 0.15041373 33012.00 4.0930</font></div>
<div class=""><font face="garamond, serif" class=""> 31 -451.98432662 0.15041373 33012.00 0.15041373 33012.00 4.0930</font></div>
</div>
<div class="">
<div class=""><font face="garamond, serif" class=""> 32 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 33 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 34 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 35 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 36 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 37 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 38 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 39 -451.98427832 0.15046203 33022.60 0.15046203 33022.60 4.0943</font></div>
<div class=""><font face="garamond, serif" class=""> 40 -451.97235095 0.16238940 35640.35 0.16238940 35640.35 4.4188</font></div>
<div class=""><font face="garamond, serif" class=""> 41 -451.97235095 0.16238940 35640.35 0.16238940 35640.35 4.4188</font></div>
<div class=""><font face="garamond, serif" class=""> 42 -451.97235095 0.16238940 35640.35 0.16238940 35640.35 4.4188</font></div>
<div class=""><font face="garamond, serif" class=""> 43 -451.97235095 0.16238940 35640.35 0.16238940 35640.35 4.4188</font></div>
</div>
<div class=""><font face="garamond, serif" class=""><br class="">
</font></div>
<div class=""><font face="arial, helvetica, sans-serif" class="">We can see that the energies don't split at all, could anyone help me to solve this problem?</font></div>
<div class=""><font face="arial, helvetica, sans-serif" class=""><br class="">
</font></div>
<div class=""><font face="arial, helvetica, sans-serif" class="">Thanks in advance,</font></div>
<div class=""><font face="arial, helvetica, sans-serif" class="">Wanlu Li</font></div>
</div>
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</blockquote>
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