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As you might notice from your input below, the PP inputs you've chosen below do not include any spin-orbit potentials (the basis sets are also much too small since they do not include any polarization functions at all). So a value of 0 is quite reasonable
:^) I am not sure if SO parameters are available for these elements. You might check the original references.
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<div>best regards,</div>
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<div>-Kirk</div>
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<div>On Jul 10, 2013, at 6:34 AM, Arpita Ghosh <<a href="mailto:arpitasoc12@gmail.com">arpitasoc12@gmail.com</a>> wrote:</div>
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<div><span>Dear Molpro users and developers</span></div>
<div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:times new roman,new york,times,serif">
<span>I am calculating spin-orbit splitting in a double Pi state of carbon monoxide cation using molpro2010.1.</span></div>
<div style="font-style:normal;font-size:18.6667px;background-color:transparent;font-family:times new roman,new york,times,serif">
<span>Here is my input to calculate the splitting using a basis set.</span></div>
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<span></span></div>
<div><span style="color:rgb(0,128,255)"> ***,spin-orbit coupling<br>
gprint,basis,orbital=6<br>
basis=cc-pvtz<br>
geometry={angstrom<br>
c<br>
o 1 1.31}<br>
{rhf;wf,14,1,0;}<br>
{multi;wf,14,1,0}<br>
{mrci;wf,13,2,1;save,5002.2;}<br>
{mrci;wf,13,3,1;save,5003.2;}<br>
{mrci;hlsmat,ls,5002.2,5003.2;}<br>
exit</span><br>
<br>
I am getting a splitting of 114 cm-1 for the doublet pi.<br>
Now I want to get the splitting by using effective core potentials(ecp2mwb) of Stuttgart group on both carbon and oxygen. Below is my input.<br>
<br>
<span style="color:rgb(255,0,0)"><span>***,spin-orbit coupling using ecp<br>
gprint,basis,orbital=6<br>
basis={<br>
! Q=4., MEFIT, WB, Ref 17.<br>
ECP,C,2,3,0;<br>
1; 2,1.00000000,0.00000000;<br>
1; 2,6.40105200,33.12163800;<br>
1; 2,7.30774700,-1.98625700;<br>
1; 2,5.96179600,-9.45431800;<br>
ECP,O,2,3,0;<br>
1; 2,1.000000,0.000000;<br>
1; 2,12.968600,73.608600;<br>
1; 2,15.243000,-3.917200;<br>
1; 2,9.617200,-0.655900;<br>
! (4s4p)/[2s2p]-Basissatz fuer PP. von Ref 17.<br>
s,C,2.263101,1.773186,0.408619,0.139175;<br>
C,1.3,0.496548,-0.422391,-0.599356;<br>
p,C,8.383025,1.993132,0.559543,0.156126;<br>
C,1.3,-0.038544,-0.203185,-0.498176;<br>
! (4s5p)/[2s3p]-Basissatz fuer PP. von Ref 17.<br>
s,O,47.105518,5.911346,0.976483,0.296070;<br>
C,1.3,-0.014408,0.129568,-0.563118;<br>
p,O,16.692219,3.900702,1.078253,0.284189,0.070200;<br>
C,1.3,0.044856,0.222613,0.500188;}<br>
geometry={angstrom<br>
c<br>
o 1 1.31}<br>
{rhf;wf,10,1,0;}<br>
{multi;wf,10,1,0}<br>
{mrci;wf,9,2,1;save,5002.2;}<br>
{mrci;wf,9,3,1;save,5003.2;}<br>
{mrci;hlsmat,ecp,5002.2,5003.2;}<br>
exit</span><br>
</span><br>
In this calculation I am getting 0 cm-1 splitting. Can you please help me to get the same splitting as the previous input.<br>
Thank you</div>
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