MES 2018 in Metz: molsturm Towards quantum-chemical method development for arbitrary basis functions

Currently I am attending the Molecular Electronic Structure 2018 conference in Metz, an electronic-structure theory conference intended for researchers working on novel methodologies, such as explicit correlation, density matrix theory, stochastic approaches or on discretisation techniques going beyond Gaussian-type orbitals.

Especially the latter aspect fits well to the kind of research direction we want to support with our molsturm program package. Thanks to the organisers of the conference, namely Ugo Ancarani and his committee, I was able to present the design and ideas of molsturm in a short contributed talk. The talk essentially became a summary of our molsturm design paper, which just got published.

Unfortunately 15 minutes are not enough to explain everything in detail, so I had to glance over many aspects in my talk. The focus ended up being mainly our basis-function independent, contraction-based self-consistent field scheme, which sits at molsturm's heart, bringing together integral libraries for various basis function types and Post-HF routines. I furthermore briefly hinted at molsturm's lightweight structure with easy-to-use interfaces that allow to combine existing integral and Post-HF codes with molsturm. The driving force here is to avoid implementing all quantum-chemical methods from scratch for each new basis function type and much rather use what codes already exists. As I outlined in my talk, a basis-function independent SCF code is a key step to achieve this.

I am thankful for all the questions and comments I received during the talk and the conference so far. As per usual the slides are attached below.

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Slides molsturm: Towards quantum-chemical method development for arbitrary basis functions Creative Commons License