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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">I am attempting to calculate spin-orbit energies of a system whose total energies are calculated at the level of MRCI including Davidson cluster correction. However, calculation
of the spin-orbit energies are based upon the MRCI energies without cluster correction. I realize that it is possible to substitute the cluster corrected energies for the uncorrected ones using the variable HLSDIAG, but it is not at all clear how to go about
doing so. An example of what the input should look like would be helpful.
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<div>Could anyone please show me how to do this?</div>
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<div>Thank you,</div>
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<div>Gerry Hoffman<br>
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<p>Gerald J. Hoffman, Ph. D.</p>
<p>Associate Professor of Chemistry</p>
<p>Edinboro University of Pennsylvania</p>
<p>230 Scotland Road</p>
<p>Edinboro, PA 16444</p>
<p> </p>
<p>814-732-2813</p>
<p> </p>
<p><a href="mailto:ghoffman@edinboro.edu">ghoffman@edinboro.edu</a></p>
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