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Massively parallel software for quantum chemistry calculations
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===========================
SMASH version 3.0.0
===========================
About SMASH
-----------
Scalable Molecular Analysis Solver for High-performance computing systems
(SMASH) is massively parallel open-source software for quantum chemistry.
It is currently capable of energy, analytical gradient, and geometry
optimization calculations of Hartree-Fock theory, Density Functional
Theory (DFT), and Second-order Moller-Plesset (MP2) perturbation theory.
DFT calculations can be performed on 100,000 CPU cores with high parallel
efficiency. The Fortran 90/95 language is used with MPI and OpenMP for
inter-node and intra-node parallelization, respectively. Supported
platforms are x86-64/Linux with Intel, NVIDIA HPC SDK (ex-PGI), or GNU
compilers, and Supercomputer Fugaku and FX1000/700 with Fujitsu compiler.
Documentation
-------------
User and programmer manuals are included in the doc directory.
The user manual written in Japanese can be downloaded from the
following site:
https://sourceforge.net/projects/smash-qc/files/
Installation
------------
Please see the file INSTALL.
Sample input and output
-----------------------
Sample input and output files are included in the example/ directory.
Licensing
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Please see the file LICENSE.
Visualization
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Vtk and cube file generators are included in the visual/ directory.
Contact
-------
If you have questions or find bugs, please contact the developer via e-mail.
ishimura.smash@gmail.com (Kazuya Ishimura)
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