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MidasCpp

Molecular Interactions Dynamics And Simulation C++ package

The MidasCpp code is developed by the Ove Christiansen group (Department of Chemistry, Aarhus University, Denmark) and collaborators. The purpose is to produce a versatile computer code for nuclear motion theory. A main focus point is the development of theories and computational methods for quantum wave function based computations of the dynamics of the atomic nuclei as they occur in molecular vibrations and more general dynamics.

So far the major focus point has been on anharmonic wave functions and spectra. MidasCpp offers automatic tools for PES generation, wave function calculations at various levels (VSCF, VCI, VMP, VCC), coordinate optimization tools, response theoretical methods for calculation of spectra, inclusion of temperature, wave packet propagation etc. MidasCpp has interfaces to a number of well-known electronic structure programs as generators of single point calculations, and interfaces to new can easily be made.

MidasCpp will be generally released in a not too distant future (2016). If you have particular interests at this moment, you are encouraged to write me (Ove Christiansen) a mail and describe your interests.