tag:blogger.com,1999:blog-7844526396210378482.post7590351123098396781..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: We can design molecular wires for you wholesaleNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger5125tag:blogger.com,1999:blog-7844526396210378482.post-53528629236425245052012-08-06T21:35:03.703+01:002012-08-06T21:35:03.703+01:00I had another look around today and found MolDS, w...I had another look around today and found MolDS, which is apparently a newly written (C++/Boost) semi-empirical package supporting ZINDO/S:<br /><br />http://en.sourceforge.jp/projects/molds/<br /><br />Licensed under the GPL.<br /><br />It does not support PM6 though, but CP2K (http://sourceforge.net/projects/cp2k/) seems to do it rather well.Michael Banckhttps://www.blogger.com/profile/10019023009908861248noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-62975726818862106352011-10-18T10:31:05.373+01:002011-10-18T10:31:05.373+01:00According to its Wikipedia page and also its Code,...According to its <a href="http://en.wikipedia.org/wiki/CP2K" rel="nofollow">Wikipedia page</a> and also its Code, CP2K does PM6 (along with some others like AM1, MNDO, PM3) in the QuickStep program.<br /><br />See also <a href="http://cp2k.berlios.de/manual/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#desc_METHOD" rel="nofollow">this page</a> for the input description.<br /><br />However, although I have packaged and uploaded CP2K to Debian I have to admit I never used it really and it looks not very easy to figure out. Also, no idea whether this only works for periodic systems or others as well.Michael Banckhttps://www.blogger.com/profile/10019023009908861248noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-20926155628043767582011-07-08T15:18:05.763+01:002011-07-08T15:18:05.763+01:00MOPAC2009 is free for academics, but there are ver...MOPAC2009 is free for academics, but there are very few semiempirical open source QM programs.<br /><br />I'm trying to clean up a ZINDO code in C++, but it's slow going, since it's a free-time project. The plus side would be that Gaussian doesn't allow you to adjust the ZINDO parameters (or add ones from the literature for new elements).<br /><br />So the spectroscopy side might get better.<br /><br />But for computational screening of lots of geometries, it's hard to beat semiempirical methods.Geoff Hutchisonhttps://www.blogger.com/profile/12183565052523203480noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-18259815543350382692011-07-07T19:10:45.118+01:002011-07-07T19:10:45.118+01:00I don't know of any open source implementation...I don't know of any open source implementation of PM6 or ZINDO/S. The closest is the old Mopac (in the public domain) which has PM3. We specifically wanted the new improved PM6 as it has been shown to give geometries close to those obtained by DFT but at a fraction of the cost. The ZINDO/S method allows calculation of the lowest energy transitions (to figure out the wavelength of light absorbed).Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-58751667740583825582011-07-07T18:50:11.531+01:002011-07-07T18:50:11.531+01:00Great this was all done with Open Source!
...
.....Great this was all done with Open Source!<br /><br />...<br /><br />...<br /><br /></sarcasm><br /><br /><serious mode="dead"><br />Is there really no Open Source QM tool that can come close to the quality of Gaussian09?<br /></serious>Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.com