<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>Hi Molpro Users,<div><br></div><div>It would be very useful to be able to use MATROP to calculate state-averaged and state-specific surprisal matrices for SA-CASSCF wavefunctions. The surprisal is the logarithm of the density matrix. Operationally, I could do this if I knew how to accomplish the following steps:</div><div><br></div><div>1) Construct a density matrix</div><div>2) Diagonalize it</div><div>3) Create a diagonal matrix whose diagonal elements are the logarithms of the (non-zero) eigenvalues of the density matrix (this is the surprisal in its eigenrepresentation)</div><div>4) Back-transforming to the original representation</div><div><br></div><div>I know how to do every step but 3 in MATROP. How would I go about accomplishing step 3? Right now I have an external script that can accomplish this, but it would be much cleaner to do it in MOLPRO itself, and it seems that it should be doable... Any advice?</div><div><br></div><div>Many Thanks,</div><div><br></div><div>Seth</div><div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">---------------------------------------------------<br>Seth Olsen<br>ARC Australian Research Fellow<br>6-431 Physics Annexe<br>School of Mathematics and Physics<br>The University of Queensland<br>Brisbane QLD 4072 Australia<br><a href="mailto:seth.olsen@uq.edu.au">seth.olsen@uq.edu.au</a></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">+61 7 3365 2816<br>---------------------------------------------------<br>Unless stated otherwise, this e-mail represents only the views of the Sender and not the views of The University of Queensland</div></span></div></span></span>
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