Open Issues Need Help
View All on GitHub ECPs about 3 hours ago
AI Summary: The user is reporting that calculations involving Effective Core Potentials (ECPs) with transition metals are crashing immediately. They question the general functionality of ECPs, noting that existing examples only utilize all-electron basis sets. This suggests a potential bug or lack of support/testing for ECPs in specific scenarios.
Complexity:
3/5
bug good first issue
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
Fortran
#abinitio#chemistry#conical-intersection#dft#diradical#dynamic-nondynamic-correlation#mixed-reference#molecular-dynamics#molecular-modeling#mrsf-tddft#pyoqp#quantum#strong-correlation#tddft