Team ScAlApplix

Overall Objectives
Scientific Foundations
Application Domains
New Results
Contracts and Grants with Industry
Other Grants and Activities

Section: Software

Keywords : quantum chemistry, semi-empirical, simulation, parallelism.


Participants : Olivier Coulaud [ corresponding member ] , François Pellegrini, Gérald Monard.

QC++ is a Quantum Chemistry software written in C++. The current version of QC++ supports the semi-empirical quantum models MNDO, AM1 and PM3. It allows to calculate the energy of a molecular configuration by some Self Consistent Field (SCF) algorithms : fixed point, optimal damping and level shifting. It is also possible to optimize its geometry by using the minimization algorithms L-BFGS and BFGS.

The major new feature in the version 2.0 is the implementation of a linear scaling ``divide and conquer '' method both in sequential and parallel to calculate the electronic energy. Several type of subdomains and strategies to partition a molecule are available, one of them being based on Scotch .


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