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 |
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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