- MPI parallelization with OpneMPI or IntelMPI.
Thus, MolDS is hybrid(openMP/MPI) parallelized.
(Unfortunately, some modules are not tuned well)
- Many tunings which improves speed.
- ZINDO/S paremeters for sulpher are changed to identical ones with ORCA2.8
- Mulliken population in excited states
- Unpaired electron population
- Geometry optimization (GEDIIS)
- Using CBLAS and LAPACKE
- Showing backtrace for errors
- Binary name is changed to "molds" from "MolDS.out"
- Release notes (This document)
- Bug fix and etc.
Status: Closed at 2013-12-20