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 |
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Keywords
- Energy gradient calculation
- Parallel computer system
- SCF wavefunction
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP). / Dupuis, Michel; Watts, J. D.
In: Theoretica Chimica Acta, Vol. 71, No. 2-3, 04.1987, p. 91-103.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP)
AU - Dupuis, Michel
AU - Watts, J. D.
PY - 1987/4
Y1 - 1987/4
N2 - 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.
AB - 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.
KW - Energy gradient calculation
KW - Parallel computer system
KW - SCF wavefunction
UR - http://www.scopus.com/inward/record.url?scp=0002915517&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0002915517&partnerID=8YFLogxK
U2 - 10.1007/BF00526411
DO - 10.1007/BF00526411
M3 - Article
AN - SCOPUS:0002915517
VL - 71
SP - 91
EP - 103
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 2-3
ER -