Assigning excited-state character in transition metal complexes is not only tedious work but sometimes it is hard to even make any assignment at all. That is why we were developing methods to assign the excited-state character automatically [1] and [2]. Within this post, I want to present the implementation of these tools within the new WFA module of OpenMolcas, based on the wavefunction analysis library libwfa. The functionality is available in the newest version of OpenMolcas available from GitLab.
Continue reading “The WFA module – Automatic analysis of excited-state character”OpenMolcas is real, and it’s free
Maybe you have heard about it, or maybe not. Maybe you wonder what this “OpenMolcas” thing is, if it is for real, a fake, a doubtfully legal copy, a fork, or a commercial gimmick… And in any case, what does it have to offer to your science?
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With this site we provide an additional communication channel between developers and users of the Molcas and OpenMolcas packages. Our goal is for this blog to contain tutorials, announcements, overviews, tips & tricks, etc. written by (Open)Molcas developers and users.
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