This software searches the potential energy surface of small to medium size atomic systems for global minima using quantum ab initio techniques. It performs bond rotations and molecule translations and rotations on a Linux cluster with MPI.
- Performs searches for global minimum chemical structures using external quantum chemistry programs
- Flexible initialization of random chemical structures
- Advanced search algorithms including simulated annealing, basin hopping, particle swarm optimization, and a simple genetic algorithm
- MPI capabilities allow the program to run on any number of Linux nodes
- Incomplete runs can be easily restarted
- Can also perform transition state searches
- Support for ADF, GAMESS, GAMESS-UK, Firefly, Gaussian, Jaguar, Molpro, and ORCA
atomicglobalmin works perfectly.
good project atomicglobalmin