Thursday, 19 November 2015


When it comes to citation indices it is better to be a small fish in a big pond rather than a big fish in a small pond. But that would of course be only a very technical reason for joining a big collaboration, and indeed I have enjoyed working with the MOLCAS community a lot. So, aside from the fact that I feel like I am tweaking my citation stats a little bit, I am very happy that the new MOLCAS 8 paper just came out in J. Comp. Chem.

My work was related to the interface to the multireference configuration interaction code COLUMBUS. It is now possible to mix the different modules of MOLCAS and COLUMBUS to get the best out of both programs. While T. Müller was the one actually doing the hard stuff, my task was to work on the little things and the user friendliness.

My next plan is to interface our wavefunction analysis library libwfa to MOLCAS. Currently, we have this only in Q-Chem for singlereference methods but it would be nice to extend the capabilities to the multireference world. The basic functionality like natural transition orbitals or the charge transfer number analysis is indeed already available for MOLCAS and COLUMBUS through an interface to TheoDORE. But the most fun stuff is still missing. And it is easier to supply such extended functionality through an integrated library rather than an external program.

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