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.

Project Activity

See All Activity >

License

Apache License V2.0

Follow SMASH

SMASH Web Site

Other Useful Business Software

Gen AI apps are built with MongoDB Atlas

The database for AI-powered applications.

MongoDB Atlas is the developer-friendly database used to build, scale, and run gen AI and LLM-powered apps—without needing a separate vector database. Atlas offers built-in vector search, global availability across 115+ regions, and flexible document modeling. Start building AI apps faster, all in one place.

Start Free

Rate This Project

User Reviews

Be the first to post a review of SMASH!

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

Similar Business Software

BIOVIA TURBOMOLE

BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now...

See Software
AQChemSim

AQChemSim is a cloud-native platform developed by SandboxAQ that leverages Large Quantitative Models (LQMs) grounded in physics and chemistry to revolutionize materials discovery and optimization. By integrating Density Functional Theory (DFT), Iterative Full Configuration Interaction (iFCI),...

See Software
QSimulate

QSimulate offers a suite of quantum simulation platforms that leverage quantum mechanics to solve complex, industrial-scale problems in life sciences and materials science. The QSP Life platform provides unique quantum-powered methods for drug discovery and optimization, enabling first-of-a-kind...

See Software
LucidShape

Quickly and easily create reflector or lens geometry with LucidShape FunGeo. It leverages proprietary algorithms that automatically calculate and construct optical geometries based on user-defined illuminance and intensity patterns. This unique, functional approach gives you the freedom to focus...

See Software
AGVortex

AGVortex is the CAE program for mathematical modelling of fluid and gas flows around airfoils. Here is implemented innovational solver based upon vorticity dynamics. This approach allows to resolve LES turbulence model on the multi-core processors and clusters that use parallel computing....

See Software
DWSIM

DWSIM is a free and open source CAPE-OPEN compliant chemical process simulator that operates across multiple platforms, including Windows, Linux, macOS, Android, and iOS. It features an intuitive graphical user interface and offers capabilities previously exclusive to commercial simulators....

See Software