Author Topic: Effective core potentials bug in the riper module  (Read 236 times)

Marek Sierka

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Effective core potentials bug in the riper module
« on: August 14, 2019, 03:15:47 pm »
Dear Users:

Using effective core potentials (ECP) in the riper module may occasionally lead to wrong energies and gradients. This is usually accompanied by difficult SCF convergence. The energies are off by several hartree, which leads to unphysical relative energies. We are investigating this issue and will provide an updated bug-fixed Riper version as soon as possible.

Marek Sierka