On 29. 08. 13 14:48, Susi Lehtola wrote: > On Thu, 29 Aug 2013 14:43:01 +0200 > Latévi Max LAWSON DAKU <[email protected]> wrote: >> I suspect this to be due to the fact that the h-type basis functions >> present in the >> file are not correctly handled. As you said in a previous e-mail >> >> http://sourceforge.net/mailarchive/message.php?msg_id=30827892 >> >> You made the molden reader ignore the g, h and i basis functions, >> but, at that time, this was not tested past the g functions. > I'd be surprised if anything molden handled h functions or higher. > After all, the molden format only supports s, p, sp, d, f and g. > > http://www.cmbi.ru.nl/molden/molden_format.html Dear Susi,
True that h and i functions are not supported by molden. Here, having Jmol ignore them, as is already the case for the g functions, should allow one to cycle through the MOs and possibly select some for CASSCF calcultions, keeping in mind that contributions of some basis functions are ignored (and they can anyway be read in the molden file). Best regards, Max -- Latévi Max LAWSON DAKU Universite de Genève / Quai E. Ansermet 30 / CH-1211 Genève 4 ------------------------------------------------------------------------------ Learn the latest--Visual Studio 2012, SharePoint 2013, SQL 2012, more! Discover the easy way to master current and previous Microsoft technologies and advance your career. Get an incredible 1,500+ hours of step-by-step tutorial videos with LearnDevNow. Subscribe today and save! http://pubads.g.doubleclick.net/gampad/clk?id=58040911&iu=/4140/ostg.clktrk _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
