GFN-FF reparameterization for lanthanides and extension to actinides

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

https://xtb-docs.readthedocs.io/

GNU Lesser General Public License v3.0

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GFN-FF reparameterization for lanthanides and extension to actinides #1097

Closed Thomas3R closed 2 months ago

Thomas3R commented 2 months ago

This version enables GFN-FF calculations for systems including elements up to lawrencium (103). The performance of the method has been improved for lanthanides. Furthermore, the neighbor list can be manually adjusted via the detailed input file (this feature is not available with PBC).

marcelmbn commented 2 months ago

General comment: We should have tests that cover the new functionality and new parameters.

marcelmbn commented 2 months ago

Please fix the forrtl: severe (174): SIGSEGV, segmentation fault occurred that seems to occur reproducibly in the pbc tests of gfnff before we can merge.