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.

Link | Licence |
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Slides `molsturm` : Towards quantum-chemical method development for arbitrary basis functions |