<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div>My first suggestion would be to use molpro to generate molden files via a 'put' command (c.f. manual). This way, your interface will be more flexible because many different quantum chemistry codes can output in molden format (it is as close to a standard for visualization as any, I guess). The molden files molpro generates contain all of this information. -Seth</div><br><div><div>On 18/07/2013, at 8:28 AM, Susi Lehtola wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hi,<br><br><br>I'd like to perform post-analysis of molpro calculations with my own<br>code. How can I read out the basis set, molecular orbitals and the<br>relaxed one-particle density matrix from molpro?<br><br>For clarification, I'm looking for something like Gaussian's formatted<br>checkpoint output.<br>-- <br>---------------------------------------------------------------<br>Mr. Susi Lehtola, PhD Postdoctoral researcher<br><a href="mailto:susi.lehtola@aalto.fi">susi.lehtola@aalto.fi</a> Department of Applied Physics<br><a href="http://www.helsinki.fi/~jzlehtol">http://www.helsinki.fi/~jzlehtol</a> Aalto University<br> Finland<br>---------------------------------------------------------------<br>Susi Lehtola, FT Tutkijatohtori<br><a href="mailto:susi.lehtola@aalto.fi">susi.lehtola@aalto.fi</a> Fysiikan laitos<br><a href="http://www.helsinki.fi/~jzlehtol">http://www.helsinki.fi/~jzlehtol</a> Aalto-yliopisto<br>---------------------------------------------------------------<br>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></blockquote></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-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; "><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; "><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><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">A public PGP key for this address is available on keyservers.</div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br></div></span></div></span></div></span></span><br class="Apple-interchange-newline">
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