Draft ROSE-ASE calculator

qc2nl / qc2

Facilitate the orchestration of quantum chemistry applications on quantum computers

https://qc2.readthedocs.io/

Apache License 2.0

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Draft ROSE-ASE calculator #13

Closed Cmurilochem closed 1 year ago

Cmurilochem commented 1 year ago

Initial draft of our Rose-ASE calculator. Task still in progress.

Cmurilochem commented 1 year ago

I will soon start using this branch/PR to also report updates on the construction an ASE-calculator for DIRAC. With this joint efforts, I hope to fine tune all calculators together with ROSE-ASE.

Cmurilochem commented 1 year ago

Following our discussion, I will then be ready to make a new branch and PR for the DIRAC-calculator as soon as this branch has been merged. Looking forward for Nico's comments... PR now closed...