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<div class="moz-cite-prefix">Dear Wanlu,<br>
<br>
Please also note that (apart from being sure SO-ECP is included
and not just scalar ECP; use gprint,basis) in case you mix ecp/all
electron atoms in your molecule, you should use 'LS' and not 'ECP'
as the spin-orbit type in hlsmat.<br>
<br>
Best,<br>
<br>
Alexander<br>
<br>
Le 21/12/2016 à 12:29, Wanlu Li a écrit :<br>
</div>
<blockquote
cite="mid:CA+SPXOjq8FBbJnoeS4pq6DGfNH1Hs3=_KfMNbXKTEBz-DuFyuw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Molpro users,
<div>Greetings!</div>
<div>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>
<div><br>
</div>
<div>I used no symmetry for my system and the following is the
input part:</div>
<div><br>
</div>
<div>
<div><font face="garamond, serif"> e_00=-452.13474035 AU</font></div>
<div><font face="garamond, serif"> e_11=-452.05801678 AU</font></div>
<div><font face="garamond, serif"> e_21=-452.05807425 AU</font></div>
<div><font face="garamond, serif"> e_31=-452.02400192 AU</font></div>
<div><font face="garamond, serif"> e_41=-452.02400190 AU</font></div>
<div><font face="garamond, serif"> e_51=-452.00717351 AU</font></div>
<div><font face="garamond, serif"> e_61=-452.00717351 AU</font></div>
<div><font face="garamond, serif"> e_71=-451.99405747 AU</font></div>
<div><font face="garamond, serif"> e_81=-451.99405748 AU</font></div>
<div><font face="garamond, serif"> e_91=-451.97235095 AU</font></div>
<div><font face="garamond, serif"> e_101=-451.97235095 AU</font></div>
<div><font face="garamond, serif"> e_13=-452.04062682 AU</font></div>
<div><font face="garamond, serif"> e_23=-452.04062684 AU</font></div>
<div><font face="garamond, serif"> e_33=-451.98432662 AU</font></div>
<div><font face="garamond, serif"> e_43=-451.98427832 AU</font></div>
<div><font face="garamond, serif"> e_53=-451.98427832 AU</font></div>
</div>
<div><font face="garamond, serif"><br>
</font></div>
<div>
<div><font face="garamond, serif"> {hf,maxit=300,orbprint=20;</font></div>
<div><font face="garamond, serif"> wf,nelec=52,sym=1,spin=2,charge=-1;</font></div>
<div><font face="garamond, serif"> start,2100.2;</font></div>
<div><font face="garamond, serif">
!rotate,27.1,23.1,0;</font></div>
<div><font face="garamond, serif"> save,2100.2;</font></div>
<div><font face="garamond, serif">
!occ,9,2,2,0;</font></div>
<div><font face="garamond, serif"> }</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> {MCSCF</font></div>
<div><font face="garamond, serif"> occ,31</font></div>
<div><font face="garamond, serif"> closed,21</font></div>
<div><font face="garamond, serif"> WF,52,1,2</font></div>
<div><font face="garamond, serif"> state,1</font></div>
<div><font face="garamond, serif">
!start,2140.2</font></div>
<div><font face="garamond, serif"> WF,51,1,1</font></div>
<div><font face="garamond, serif"> state,10</font></div>
<div><font face="garamond, serif"> WF,51,1,3</font></div>
<div><font face="garamond, serif"> state,5</font></div>
<div><font face="garamond, serif"> orbital,2140.2</font></div>
<div><font face="garamond, serif"> pspace,0</font></div>
</div>
<div>
<div><font face="garamond, serif"> maxit,39</font></div>
<div><font face="garamond, serif"> {ITERATIONS;</font></div>
<div><font face="garamond, serif"> DO,UNCOUPLE,1,TO,2; }</font></div>
<div><font face="garamond, serif"> }</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> {ci;</font></div>
<div><font face="garamond, serif"> occ,31</font></div>
<div><font face="garamond, serif"> core,21</font></div>
<div><font face="garamond, serif"> closed,21</font></div>
<div><font face="garamond, serif"> WF,52,1,2;state,1;noexc;save
4000.2;maxiter,500,500;}</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> {ci;</font></div>
<div><font face="garamond, serif"> occ,31</font></div>
<div><font face="garamond, serif"> core,21</font></div>
<div><font face="garamond, serif"> closed,21</font></div>
<div><font face="garamond, serif"> WF,51,1,1;state,10;noexc;save
4001.2;maxiter,500,500;}</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> {ci;</font></div>
</div>
<div>
<div><font face="garamond, serif"> occ,31</font></div>
<div><font face="garamond, serif"> core,21</font></div>
<div><font face="garamond, serif"> closed,21</font></div>
<div><font face="garamond, serif"> WF,51,1,3;state,5;noexc;save
4002.2;maxiter,500,500;}</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> 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><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> {ci;</font></div>
<div><font face="garamond, serif"> hlsmat,ecp,4000.2,4001.2,4002.2</font></div>
<div><font face="garamond, serif"> print,hls=1,vls=0}</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> pop;</font></div>
</div>
<div><br>
</div>
<div><br>
</div>
<div>The SO results in the output are:</div>
<div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> Spin-orbit eigenstates
(energies)</font></div>
<div><font face="garamond, serif"> ======================</font></div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="garamond, serif"> Nr E
E-E0 E-E0 E-E(1) E-E(1) E-E(1)</font></div>
<div><font face="garamond, serif"> (au)
(au) (cm-1) (au) (cm-1)
(eV)</font></div>
<div><font face="garamond, serif"> 1 -452.13474035
0.00000000 0.00 0.00000000 0.00
0.0000</font></div>
<div><font face="garamond, serif"> 2 -452.13474035
0.00000000 0.00 0.00000000 0.00
0.0000</font></div>
<div><font face="garamond, serif"> 3 -452.13474035
0.00000000 0.00 0.00000000 0.00
0.0000</font></div>
<div><font face="garamond, serif"> 4 -452.05807425
0.07666610 16826.26 0.07666610 16826.26
2.0862</font></div>
<div><font face="garamond, serif"> 5 -452.05807425
0.07666610 16826.26 0.07666610 16826.26
2.0862</font></div>
<div><font face="garamond, serif"> 6 -452.05801678
0.07672357 16838.88 0.07672357 16838.88
2.0878</font></div>
<div><font face="garamond, serif"> 7 -452.05801678
0.07672357 16838.88 0.07672357 16838.88
2.0878</font></div>
<div><font face="garamond, serif"> 8 -452.04062684
0.09411351 20655.53 0.09411351 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 9 -452.04062684
0.09411351 20655.53 0.09411351 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 10 -452.04062684
0.09411351 20655.53 0.09411351 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 11 -452.04062684
0.09411351 20655.53 0.09411351 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 12 -452.04062682
0.09411353 20655.53 0.09411353 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 13 -452.04062682
0.09411353 20655.53 0.09411353 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 14 -452.04062682
0.09411353 20655.53 0.09411353 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 15 -452.04062682
0.09411353 20655.53 0.09411353 20655.53
2.5610</font></div>
<div><font face="garamond, serif"> 16 -452.02400192
0.11073843 24304.28 0.11073843 24304.28
3.0133</font></div>
<div><font face="garamond, serif"> 17 -452.02400192
0.11073843 24304.28 0.11073843 24304.28
3.0133</font></div>
<div><font face="garamond, serif"> 18 -452.02400190
0.11073845 24304.28 0.11073845 24304.28
3.0133</font></div>
<div><font face="garamond, serif"> 19 -452.02400190
0.11073845 24304.28 0.11073845 24304.28
3.0133</font></div>
<div><font face="garamond, serif"> 20 -452.00717351
0.12756684 27997.69 0.12756684 27997.69
3.4713</font></div>
<div><font face="garamond, serif"> 21 -452.00717351
0.12756684 27997.69 0.12756684 27997.69
3.4713</font></div>
<div><font face="garamond, serif"> 22 -452.00717351
0.12756684 27997.69 0.12756684 27997.69
3.4713</font></div>
<div><font face="garamond, serif"> 23 -452.00717351
0.12756684 27997.69 0.12756684 27997.69
3.4713</font></div>
<div><font face="garamond, serif"> 24 -451.99405748
0.14068287 30876.32 0.14068287 30876.32
3.8282</font></div>
<div><font face="garamond, serif"> 25 -451.99405748
0.14068287 30876.32 0.14068287 30876.32
3.8282</font></div>
<div><font face="garamond, serif"> 26 -451.99405747
0.14068288 30876.32 0.14068288 30876.32
3.8282</font></div>
<div><font face="garamond, serif"> 27 -451.99405747
0.14068288 30876.32 0.14068288 30876.32
3.8282</font></div>
<div><font face="garamond, serif"> 28 -451.98432662
0.15041373 33012.00 0.15041373 33012.00
4.0930</font></div>
<div><font face="garamond, serif"> 29 -451.98432662
0.15041373 33012.00 0.15041373 33012.00
4.0930</font></div>
<div><font face="garamond, serif"> 30 -451.98432662
0.15041373 33012.00 0.15041373 33012.00
4.0930</font></div>
<div><font face="garamond, serif"> 31 -451.98432662
0.15041373 33012.00 0.15041373 33012.00
4.0930</font></div>
</div>
<div>
<div><font face="garamond, serif"> 32 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 33 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 34 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 35 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 36 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 37 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 38 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 39 -451.98427832
0.15046203 33022.60 0.15046203 33022.60
4.0943</font></div>
<div><font face="garamond, serif"> 40 -451.97235095
0.16238940 35640.35 0.16238940 35640.35
4.4188</font></div>
<div><font face="garamond, serif"> 41 -451.97235095
0.16238940 35640.35 0.16238940 35640.35
4.4188</font></div>
<div><font face="garamond, serif"> 42 -451.97235095
0.16238940 35640.35 0.16238940 35640.35
4.4188</font></div>
<div><font face="garamond, serif"> 43 -451.97235095
0.16238940 35640.35 0.16238940 35640.35
4.4188</font></div>
</div>
<div><font face="garamond, serif"><br>
</font></div>
<div><font face="arial, helvetica, sans-serif">We can see that
the energies don't split at all, could anyone help me to
solve this problem?</font></div>
<div><font face="arial, helvetica, sans-serif"><br>
</font></div>
<div><font face="arial, helvetica, sans-serif">Thanks in
advance,</font></div>
<div><font face="arial, helvetica, sans-serif">Wanlu Li</font></div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
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</blockquote>
<br>
<p><br>
</p>
<pre class="moz-signature" cols="72">--
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France
Phone: +33(0)160957316
Fax: +33(0)160957320
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:Alexander.Mitrushchenkov@u-pem.fr">Alexander.Mitrushchenkov@u-pem.fr</a></pre>
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