Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm

Journal of Computational Chemistry

Volumn 24, Issue 6, 2003, Pages 754-759

  Pernpointner, Markus ^a,b   Visscher, Lucas ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

Coupled cluster method; Four component calculations; Parallelization technique

Indexed keywords

ALGORITHMS; COMPUTATIONAL METHODS; INTEGRAL EQUATIONS; INTERFACES (MATERIALS);

PARALLELIZATION TECHNIQUES;

ELECTRONS;

EID: 0037473491     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10215     Document Type: Article

References (17)

1. Pernpointner, M. Visscher, L. De Jong, W. A. Broer, R. J Comp Chem 2000, 21, 1176.
2. Jayatilaka, D. Lee. T. J. Chem Phys Lett 1992, 199, 211.
3. Visscher, L. Lee, T. J. Dyall, K. G. J Chem Phys 1996, 105, 8769.
4. Raghavachari, K. Trucks, G. W.: Pople, J. A. Head-Gordon, M. Chem Phys Lett 1989, 157, 479.
5. Koch, H. Christiansen, O. Kobayashi, R. Jørgensen, P. Helgaker, T. Chem Phys Lett 1994, 228, 233.
6. Koch, H. Sánchez de Merás, A. Helgaker, T. Christiansen, O. J Chem Phys 1996, 104, 4157.
7. Kobayashi, R. Rendell, A. P. Chem Phys Lett 1997, 265. 1.
8. Visscher, L. Visser, O.: Aerts, P. J. C. Merenga, H. Nieuwpoort, W. C. Comp Phys Commun 1994. 81, 120.
9. Saue, T. Enevoldsen, T. Helgaker, T. Jensen. H. J. A. Laerdahl, J. K.: Ruud, K. Thyssen, J. Visscher, L. 1998 'Dirac, A Relativistic Ab Initio Electronic Structure Program, Release 3.1.
10. Buchmüller, W. Dietz, K. Z Phys C 1980, 5, 45.
11. Sucher, J. Phys Rev A 1980, 22, 348.
12. Lindgren, I. Lecture Notes in Chemistry, vol. 52. Many-Body Methods in Quantum Chemistry; Kaldor, U., Ed. Springer: Berlin, 1989, p. 293.
13. Stanton, J. F. Gauss, J. Watts, J. D. Bartlett, R. J. J Chem Phys 1991, 94, 4334.
14. Čársky, P. Schaad, L. J. Hess, B. A. J Chem Phys 1987, 87, 411.
15. Crawford, D. T. Schaefer, H. F., III. Reviews in Computational Chemistry; vol. 14; Lipkowitz, K. B. Boyd, D. B., Eds. VCH Publishers: New York, 1990.
16. Nieplocha, J. Harrison, R. J. Littlefleld, R. J. Supercomputing; IEEE Computer Society Press: Washington, DC, 1994.
17. Rendell, A. P. Lee, T. J. Komornicki, A. Chem Phys Lett 1991. 178, 462.