On Mon, 19 Dec 2011 19:28:00 -0500 Geoff Hutchison <[email protected]> wrote: > On Dec 19, 2011, at 6:54 PM, Jussi Lehtola wrote: > > > To do this I'd need to know which entries are used in the checkpoint > > files, i.e., what I have to write out. > > For all intents and purposes, all this code is in the OpenQube > side-project: > https://github.com/cryos/openqube/blob/master/src/gaussianfchk.cpp
I'm sure you'll be pleased to hear that I implemented conversion to formatted checkpoint files today in ERKALE, http://erkale.googlecode.com . Thus, there is now a free code for generating HF/DFT electron densities and orbitals and visualizing them in Avogadro. I even made an entry about the use in the users' guide, with some rather simple example plots. If you're running Fedora or RHEL (e.g., CentOS or Scientific Linux) and you want to try it out, then I suggest using the RPMs in my yum repository. -- -------------------------------------------------------- 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
