The restricted open-shell Hartree-Fock (ROHF) method is a commonly used method for doing open-shell self-consistent field (SCF) calculations as well as a reference wavefunction for post Hartree-Fock open-shell correlated methods. As heterogeneous computers, i.e. computers that use an accelerator or coprocessor as well as a CPU, become more common, there is a growing need to adapt existing scientific programs to make use of these new technologies, therefore allowing the programs fully utilize heterogeneous computers. This work investigates the implementation of an efficient ROHF algorithm in the General Atomic and Molecular Electronic Structure System (GAMESS) with the ability to adapt to new accelerator technologies, such as graphics processing units (GPUs).

ROHF in Libcchem: Adapting GAMESS for heterogeneous computing

248th National Meeting (2014)

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