<html><head></head><body bgcolor="#FFFFFF"><div>Dear Florent,</div><div><br></div><div>Actually I don't think this is possible. Without a comparable DK set for Cs, I think the best you can do is use the MVD approach and assume you don't over count the scalar rel on Cs. </div><div><br></div><div>Kirk<br><br>Sent from my iPhone</div><div><br>On Nov 24, 2011, at 3:16 AM, flouis <<a href="mailto:florent.louis@univ-lille1.fr">florent.louis@univ-lille1.fr</a>> wrote:<br><br></div><div></div><blockquote type="cite"><div>
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<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US">Dear all, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="mso-ansi-language:EN-US" lang="EN-US">I am trying to
estimate the DKH-SR correction
for a series of Cs-containing species such as for example
CsOH. I used the
cc-pVTZ-DK basis sets for H and O atoms while I used the ECP
and basis sets
ECP46MDF from <st1:city w:st="on"><st1:place w:st="on">Stuttgart</st1:place></st1:city>’s
group
for the Cesium atom. The calculation stops with the following
message “ECP
option not compatible with Douglas-Kroll! To override use the
EXPERT keyword”. I
would be grateful if someone has any hint or advice how to
solve this issue. Below
the output file I used with Molpro 2010.1<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="mso-ansi-language:EN-US" lang="EN-US">Sincerely,<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="mso-ansi-language:EN-US" lang="EN-US">Florent Louis<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US">***,CsOH
CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span></span>basis={<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>ECP,Cs,ECP46MDF<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span>Cs=ECP46MDF<o:p></o:p></p>
<p class="MsoNormal"><span style="mso-spacerun:yes"> </span><span style="mso-ansi-language:PT-BR" lang="PT-BR">O=VTZ-DK;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>H=VTZ-DK;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>gthresh,energy=1.d-8<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>spin=0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>geomtyp=xyz<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>symmetry,nosym<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>angstrom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>geometry={<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>CsOH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>Cs<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>0.0142654979<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>O<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>2.3874237466<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>H<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes">
</span>0.0000000000<span style="mso-spacerun:yes"> </span>3.3483107554<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>set,DKROLL=1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>hf;accu,14<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span>{uccsd(t)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:PT-BR" lang="PT-BR"><span style="mso-spacerun:yes"> </span></span><span style="mso-ansi-language:
EN-US" lang="EN-US">core,1}<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>put,molden,csoh_core1.molden;<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>punch,csoh_core1.pun<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>---<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>Variables
initialized (660), CPU time= 0.01
sec<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>Commands<span style="mso-spacerun:yes">
</span>initialized (462), CPU time= 0.00 sec, 486 directives.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>Default
parameters read. Elapsed time=18.24
sec<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>Checking
input...<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>Passed<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US">1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes">
</span>***<span style="mso-spacerun:yes"> </span>PROGRAM
SYSTEM MOLPRO<span style="mso-spacerun:yes"> </span>***<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes">
</span>Copyright, University
College Cardiff Consultants Limited, 2008<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes">
</span>Version
2010.1 linked 15 Sep 2011 12:01:52<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>**********************************************************************************************************************************<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>LABEL *<span style="mso-spacerun:yes">
</span>CsOH CCSD(T)/cc-pVTZ-DK//MP2/cc-pVTZ<span style="mso-spacerun:yes">
</span><o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>SETTING
BASIS<span style="mso-spacerun:yes"> </span>=<span style="mso-spacerun:yes">
</span>USERDEF,CS=ECP46MDF,O=VTZ-DK,H=VTZ-DK<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>THRESHOLDS:<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>ZERO<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-12<span style="mso-spacerun:yes"> </span>ONEINT<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-12<span style="mso-spacerun:yes"> </span>TWOINT<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-11<span style="mso-spacerun:yes"> </span>PREFAC<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-14<span style="mso-spacerun:yes"> </span>LOCALI<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-09<span style="mso-spacerun:yes"> </span>EORDER<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-04<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ansi-language:EN-US" lang="EN-US"><span style="mso-spacerun:yes"> </span>ENERGY<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>1.00D-08<span style="mso-spacerun:yes"> </span>ETEST<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span style="mso-spacerun:yes"> </span>EDENS<span style="mso-spacerun:yes">
</span>=<span style="mso-spacerun:yes"> </span>0.00D+00<span style="mso-spacerun:yes"> </span>THRDEDEF=<span style="mso-spacerun:yes">
</span>1.00D-06<span style="mso-spacerun:yes"> </span>GRADIENT=<span style="mso-spacerun:yes"> </span>1.00D-02<span style="mso-spacerun:yes">
</span>STEP<span style="mso-spacerun:yes"> </span>=<span style="mso-spacerun:yes"> </span>1.00D-03<o:p></o:p></span></p>
<p class="MsoNormal"></p></o:smarttagtype></div></blockquote><blockquote type="cite"><div><span>_______________________________________________</span><br><span>Molpro-user mailing list</span><br><span><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a></span><br><span><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a></span><br></div></blockquote></body></html>