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SMASH

Massively parallel software for quantum chemistry calculations

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Description

Scalable Molecular Analysis Solver for High-performance computing systems (SMASH) is open-source software for massively parallel quantum chemistry calculations. 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 of K Computer with high parallel efficiency.

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Additional Project Details

Intended Audience

Science/Research

User Interface

Console/Terminal, Command-line

Programming Language

Fortran

Registered

2014-08-28

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