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Hi Karl,
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<div>sorry, no way to freeze virtuals in Molpro. I think also no on your 2nd question.</div>
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<div>best,</div>
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<div>-Kirk</div>
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<div>On Nov 6, 2013, at 6:23 AM, Irikura, Karl K. Dr. <<a href="mailto:karl.irikura@nist.gov">karl.irikura@nist.gov</a>> wrote:</div>
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<p class="MsoNormal">Hi,<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Is there a way to freeze virtuals in CCSD calculations? I’d like to compare valence-space FCI and CCSD.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Also, is there a way to improve the virtuals (like IVO), to make them better correlating orbitals? Then I might not need orbital optimization before attempting the above. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thanks for any tips!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Karl<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">-------------------------------------------------------------------</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">Dr. Karl K. Irikura</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">National Institute of Standards and Technology</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">100 Bureau Drive, mail stop 8320</span><o:p></o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">voice: 301-975-2510 fax: 301-975-3670</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif"">email:
<a href="mailto:karl.irikura@nist.gov"><span style="color:blue">karl.irikura@nist.gov</span></a></span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Arial","sans-serif""><a href="http://www.nist.gov/mml/csd/informatics_research/index.cfm"><span style="color:blue">http://www.nist.gov/mml/csd/informatics_research/index.cfm</span></a>
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