Abstract
The implementation of the HONDO program on the Loosely Coupled Array of Processors (LCAP) parallel computer system assembled in our laboratory is presented. We discuss a general strategy used to maintain a high level of compatibility between the serial version and the parallel version of the code. We report the implementation of energy-gradient calculation for SCF wavefunctions. The integral and integral derivative programs display high parallel efficiency, and so does the SCF part in the case of very large basis sets.
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Several such programs are available from the Quantum Chemistry Program Exchange (QCPE) at the University of Indiana, Bloomington, Indiana, USA, for a fee
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Dupuis, M., Watts, J.D. Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP). Theoret. Chim. Acta 71, 91–103 (1987). https://doi.org/10.1007/BF00526411
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DOI: https://doi.org/10.1007/BF00526411