<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Hello,</span></div><div><span></span> </div><div><span>There is no SOC-ECP basis set of C and O in the basis set library. You have to provide them manually.</span></div><div><span><br>The cc-pVnZ-PP basis functions of C and O can be found in<br><a href="http://chemistry.osu.edu/~pitzer/basis_sets.html">http://chemistry.osu.edu/~pitzer/basis_sets.html</a><br>where the SOC-ECP was given here<br><a href="http://people.clarkson.edu/~pchristi/reps.html">http://people.clarkson.edu/~pchristi/reps.html</a><br>The SOC-ECP data in "Download for use in GAUSSIAN and COLUMBUS packages" have to be used. For reasons see the last paragraph in<br><a
href="http://www.nwchem-sw.org/index.php/Release62:ECP">http://www.nwchem-sw.org/index.php/Release62:ECP</a></span></div><div><span></span> </div><div><span>Wenli</div></span><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <div style="margin: 5px 0px; padding: 0px; border: 1px solid rgb(204, 204, 204); height: 0px; line-height: 0; font-size: 0px;" class="hr" contentEditable="false" readonly="true"></div> <font size="2" face="Arial"> <b><span style="font-weight: bold;">From:</span></b> Arpita Ghosh <arpitasoc12@gmail.com><br> <b><span style="font-weight: bold;">To:</span></b> molpro-user@molpro.net <br> <b><span style="font-weight: bold;">Sent:</span></b> Tuesday, July 9, 2013 11:34 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [molpro-user] Spin -Orbit splitting by
Stuttgart ECP reg<br> </font> </div> <div class="y_msg_container"><br>
<div id="yiv666782424"><div dir="ltr"><div><span>Dear Molpro users and developers</span></div><div style="font-family: times new roman, new york, times, serif; font-size: 18.66px; font-style: normal; background-color: transparent;"><span>I am calculating spin-orbit splitting in a double Pi state of carbon monoxide cation using molpro2010.1.</span></div>
<div style="font-family: times new roman, new york, times, serif; font-size: 18.66px; font-style: normal; background-color: transparent;"><span>Here is my input to calculate the splitting using a basis set.</span></div><div style="font-family: times new roman, new york, times, serif; font-size: 18.66px; font-style: normal; background-color: transparent;">
<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></div>
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