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.
| Original language | English |
|---|---|
| Pages (from-to) | 91-103 |
| Number of pages | 13 |
| Journal | Theoretica Chimica Acta |
| Volume | 71 |
| Issue number | 2-3 |
| DOIs | |
| Publication status | Published - Apr 1987 |
Keywords
- Energy gradient calculation
- Parallel computer system
- SCF wavefunction
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Dupuis, M., & Watts, J. D. (1987). Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP). Theoretica Chimica Acta, 71(2-3), 91-103. https://doi.org/10.1007/BF00526411