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Libmbd
Jul 20, 2023
Many-body dispersion library
Libmbd implements the many-body dispersion MBD method in several programming languages and frameworks
The Fortran implementation is the reference, most advanced implementation, with support for analytical gradients and distributed parallelism, and additional functionality beyond the MBD method itself. It provides a low-level and a high-level Fortran API, as well as a C API. Furthermore, Python bindings to the C API are provided.
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