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Monalisa is an optimizer for molecules and extended systems.
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# Description
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**Monalisa** is an optimizer for molecules and extended systems.
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Key feature is a generalized subtractive QM:QM:... scheme, i.e. a system (molecule) can be divided into arbitrary number of sub-parts which can be treated using different quantum chemistry methods. MonaLisa drives the optimization of the supersystem.
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Another features of the program:
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* structure minimizations, a transition state search, and a molecular dynamics module
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* thermodynamic properties calculations within harmonic and decoupled anharmonic approximations
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* interfaces to most of the popular quantum chemistry programs: Turbomole, ORCA, VASP, CP2K, gulp, Crystal, Gaussian and MOLPRO
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# Documentation
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The full user manual is available under: (https://www.chemie.hu-berlin.de/de/forschung/quantenchemie/monalisa) |