On Thu, 22 Dec 2011 14:59:15 -0500 Geoff Hutchison <[email protected]> wrote: > > is Avogadro not capable of plotting spin-unrestricted orbitals? At > > least I don't see an option for choosing alpha vs beta spin in the > > surfaces window (when using a formatted checkpoint file as > > reference). > > No. I'm kicking myself for not pushing Marcus on this when he was > still here at Pitt in 2008-2009. But Albert, a new staff member here, > has been working on the GAMESS package with Mark Gordon's group for > the past few years and will be reworking the OpenQube components. > > One key task is to allow multiple sets of orbitals. Beyond alpha/beta > spins, one may wish to consider other orbitals in an output -- > natural orbitals, coupled-cluster, CASSCF results, etc.
Right. But in CC, CI and MCSCF you do have to run some algorithm to construct natural orbitals one way or another, right? > There's also currently no way to access the orbital eigenvalues or > symmetry labels. We have pieces in Avogadro 1.1 (i.e., the > development version), but it's not a very clean design. > > > Furthermore, the electrostatic potential plot doesn't work for me, > > the program just crashes. > > Works for me, but I'd be happy to look at a backtrace. If you run > "ccmake ." in your build directory, you can change the > CMAKE_BUILD_TYPE to Debug and get full debugging symbols (e.g., > through gdb or your favorite debugger). > > You should also consider trying the latest development code. Okay, maybe I'll have to have a look at it. > P.S. When will we see an Erkale input generator extension for > Avogadro? :-) Are you hinting towards me? :D Basically the generator should have to consist of two parts: an xyz file generator (which should already exist in Avogadro), and an input file generator. Making the generator should be pretty simple, since many exist already. And since there's no symmetry or forces implemented, it's even simpler xD Anyway, I think I'll leave this to someone who already knows Avogadro; I'm pretty busy with ERKALE itself. -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student [email protected] Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava [email protected] Fysiikan laitos http://www.helsinki.fi/~jzlehtol Helsingin Yliopisto Työpuhelin: (0)9 191 50 632 -------------------------------------------------------- ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ Avogadro-Discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
