<html><body bgcolor="#FFFFFF"><div>Aleem,</div><div><br></div><div>It's difficult to see where the problem lies without the full inputs. Your ECP input looks ok. Note that your F basis should probably be used uncontracted since it's contraction coeffs are optimized for all-electron calculations. </div><div><br></div><div>-Kirk<br><br>Sent from my iPhone</div><div><br>On Jan 3, 2011, at 9:54 PM, syed aleem <<a href="mailto:aleem3176@gmail.com">aleem3176@gmail.com</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>Dear Users,<br><br>I am trying to use relativistic effective core potential for core electrons of Fluorine atom in ch3f molecule<br><br>My input according to manual is<br><br>***,ionization potential<br>memory,100,m<br>basis={h=aug-cc-pvtz,<br>
c=aug-cc-pvtz,<br> f=aug-cc-pvqz<br> ECP,F,2,3,0;<br> 1; 2,1.000000,0.000000;<br> 1; 2,16.762800,96.241900;<br> 1; 2,19.857600,-4.581900;<br> 1; 2,0.031600,-0.001500;}<br>geomtyp=xyz<br>
geometry={5<br>geometry parameters,wave function for multi and mrci calculation were followed<br><br>But the problem is when I submitted this job. state energies were drastically changed. I am providing both outputs (one with ecp and one without)<br>
<br><u><b>With ECP</b></u><br><br> MRCI MRCI MULTI MULTI RHF-SCF<br> -64.08157998 -64.10092216 -63.67925159 -63.69710084 -63.49847009<br><br><u><b>With out ECP</b></u><br>
<br> MRCI MRCI MULTI MULTI RHF-SCF<br> -138.93548516 -139.06809598 -138.57347287 -138.70164845 -139.10421155<br><br>Could you please check whether there was any mistake in my input. I would be grateful if you explain how to deal with ECP (effective core potentials in molpro calculations)<br>
<br>Thanking you in advance for your help<br><br>Regards,<br><br>Aleem,<br>School of Chemistry,<br>University of Hyderabad,<br>INDIA.<br><br>
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