SMASH

Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is massively parallel software for quantum chemistry calculations and released under the Apache 2.0 open source license. It is currently capable of energy, analytical gradient, and geometry optimization calculations of Hartree-Fock theory and Density Functional Theory (DFT), and energy calculations of Second-order Moller-Plesset (MP2) perturbation theory. DFT calculations can be performed on 100,000 CPU cores with high parallel efficiency.

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License

Apache License V2.0

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Additional Project Details

Operating Systems

BSD, Linux

Intended Audience

Science/Research

User Interface

Command-line, Console/Terminal

Programming Language

Fortran

Related Categories

Fortran Molecular Science Software, Fortran Chemistry Software

Registered

2014-08-28

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