We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples.
All Science Journal Classification (ASJC) codes
- Hardware and Architecture
- Physics and Astronomy(all)
- Local correlation
- Multi reference
- Multi-reference configuration interaction
- Shared memory