1. Towards quantum-chemical method development for arbitrary basis functions

    Last week we submitted the molsturm design paper titled Towards quantum-chemical method development for arbitrary basis functions. This manuscript is a condensed summary of the arguments about design and implementation of a basis-function independent self-consistent field scheme (SCF) already presented in my PhD thesis.

    Our approach to a basis-function-independent electronic …

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  2. Oberwolfach reports: Molsturm modular electronic structure theory framework

    As announced in my previous post about the Oberwolfach workshop on Mathematical Methods in Quantum Chemistry, the proceedings of each Oberwolfach workshop are published in the form of an article in the Oberwolfach reports. For this purpose each speaker is asked for an extended abstract summarising the content of his …

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