On Mon, 19 Dec 2011 23:33:18 -0000 "Ian Kirker" <ian.kir...@gmail.com> wrote: > I'm not 100% sure whether Avogadro can import orbital information > from any of the free QM packages. Others may be able to comment on > this more than I can, but I *think* the only other format you can get > orbitals from is GAMESS output, which is free as in beer - you > apparently have to contact them for a license application but > otherwise it's free. (I've not used it, licensed it, or tried it, so > that's pretty much all I know about that.) And you can apparently use > Avogadro to generate the input files, too, handily.
IIRC Avogardo can read formatted checkpoint files from Gaussian. My free HF / DFT code, ERKALE [1], can currently read in Gaussian formatted checkpoint files, but I'm planning on implementing a tool to do it the other way around as well, so that Avogadro could be used to visualize orbitals and densities computed with ERKALE. To do this I'd need to know which entries are used in the checkpoint files, i.e., what I have to write out. Furthermore I'd like to know where the evaluation of the orbitals and densities is performed; I might contribute the code necessary to go beyond d-functions in Avogadro. [1] http://erkale.googlecode.com -- -------------------------------------------------------- Mr. Jussi Lehtola, M. Sc. Doctoral Student jussi.leht...@helsinki.fi Department of Physics http://www.helsinki.fi/~jzlehtol University of Helsinki Office phone: +358 9 191 50 632 Finland -------------------------------------------------------- Jussi Lehtola, FM Tohtorikoulutettava jussi.leht...@helsinki.fi 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 Avogadro-Discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/avogadro-discuss
