The WFA module – Automatic analysis of excited-state character

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.

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