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SMASH

  • Openness:3 ★★★
  • Document quality:1 ★☆☆

Open source software for massively parallel quantum chemistry calculations. Energies and geometries of nano-sized molecules can be calculated without fragmentation. The program supports Hartree-Fock, density functional theory, and second-order Møller-Plesset perturbation theory calculations. The input format, execution method, and program structure are simple, and frequently used routines can be easily extracted.

Information
Last Update:2021/03/06

Official site

http://smash-qc.sourceforge.net/

License

Apache 2.0
Availability From the K supercomputer to PCs
Core Developers Kazuya Ishimura (Institute of Molecular Science)
Target substance/model Atoms and molecules
Methodology Quantum chemical calculation, density functional theory method, Hartree–Fock method, DFT method, and MP2 method
Parallelization Parallel computing by MPI and OpenMP is supported.
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