Parallel Spin Orbit Configuration Interaction (PSOCI) program. PSOCI is a computationally intensive method that uses MPI and Global Arrays to manage largescale (parallel) data distribution and concurrancy. The enormous complexity limits the application of PSOCI to only the largest of computer systems. PSOCI has reportedly scaled well 50-100k nodes. It requires massive (aggregate) memory and large parallel disk space. It is somewhat related to the Columbus Suite of computational codes in that many of the same shared libraries and data structures are used and interchangable.
The PSOCI model is a relativistic, conventional CI, ab initio model, that builds orbital-based determinants from double-group symmetry adapted basis orbitals. In typical usage, a Full-CI in the valence space is specified followed by 1+2 excitations. The single excitations provide reasonable energy values for spin-orbit fine splittings.
The code is useful in detailed theoretical analysis of complex bonding situations such as encountered in Heavy Transition metal, Lanthanide or Actinide containing molecules.
This code is intended for the Quantum chemistry expert.