<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>