Quantum chemistry in parallel with PQS

Journal of Computational Chemistry

Volumn 30, Issue 2, 2009, Pages 317-335

  Baker, Jon ^a,b   Wolinski, Krzysztof ^a,c   Malagoli, Massimo ^a   Kinghorn, Don ^a   Wolinski, Pawel ^a   Magyarfalvi, Gabor ^d   Saebo, Svein ^e   Janowski, Tomasz ^b   Pulay, Peter ^a,b  

^a Parallel Quantum Solutions   (United States)

^b UNIVERSITY OF ARKANSAS   (United States)

^c MARIA CURIE SK ODOWSKA UNIVERSITY   (Poland)

^d EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^e MISSISSIPPI STATE UNIVERSITY   (United States)

Author keywords

ab initio; Density functional theory; Graphical user interface; High level post HF methods; Parallel computing

Indexed keywords

AB INITIO; BASIS FUNCTIONS; GRAPHICAL USER INTERFACE; HIGH-LEVEL POST-HF METHODS; JOB SUBMISSIONS; LINUX CLUSTERS; MEMORY REQUIREMENTS; PARALLEL COMPUTING; PROGRAM PACKAGES; VISUALIZATION AND DISPLAYS;

GRAPHICAL USER INTERFACES; PARALLEL PROCESSING SYSTEMS; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; SOFTWARE PACKAGES;

DENSITY FUNCTIONAL THEORY;

EID: 59349096673     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21052     Document Type: Article

References (80)

1. PQS version 4.0, Parallel Quantum Solutions, 2013 Green Acres Road, Suite A, Fayetteville, AR 72703. Email: sales@pqs-chem.com; URL: http://www.pqs-chem. com.
2. Meyer, W. Int J Quantum Chem Symp 1971, 5, 341.
3. Meyer, W. J. Chem Phys 1973, 58, 1017.
4. Pulay, P. Mol Phys 1969, 17, 197.
5. Meyer, W.; Pulay, P. Proceedings of the Second Seminar on Computational Quantum Chemistry, Strasbourg, France, 1972, p. 44.
6. Preuss, H. Z Naturforsch 1956, 11, 823.
7. Werner, H.-J.; Knowles, P. J. J Chem Phys 1985, 82, 5053.
8. Werner, H.-J., Reinsch, E. A. J Chem Phys 1982, 76, 3144.
9. Werner, H.-J.; Knowles, P. J. J Chem Phys 1988, 89, 5803.
10. MOLPRO, a package of ab initio programs designed by Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Knowles, P. J.; Korona, T.; Lindh, R.; Lloyd, A.W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.; Werner, H.-J.
11. (a) Pulay, P. Chem Phys Lett 1980, 73, 393;
12. (b) Pulay, P. J Comput Chem 1982, 3, 556.
13. Pulay, P.; Fogarasi, G.; Pang, F.; Boggs, J. E. J Am Chem Soc 1979, 101, 2550.
14. Fogarasi, G.; Pulay, P. In Vibrational Spectra and Structure, Vol. 14; Durig, J. R., Ed.; Elsevier: Amsterdam, 1985; p. 125.
15. (a) Saebo, S.; Pulay, P. J Chem Phys 1988, 88, 1884;
16. (b) Saebo, S.; Pulay, P. Annu Rev Phys Chem 1993, 44, 213.
17. Wolinski, K.; Hinton, J. F.; Pulay, P. J Am Chem Soc 1990, 112, 8251.
18. Bofill, J. M.; Pulay, P. J Chem Phys 1989, 90, 3637.
19. Geist, A.; Beguelin, A.; Dongarra, J.; Jiang, W.; Manchek, R.; Sunderam, V. PVM: Parallel Virtual Machine. A User's Guide and Tutorial for Networked Parallel Computing; MIT: Cambridge, MA, 1994.
20. The two most commonly available implementations of MPI are: (a) MPICH (see Gropp, W.; Lusk, E.; Doss, N.; Skjellum, A., Parallel Comput. 1996, 22, 789;
21. and (b) LAM/MPI (see The LAM/MPI Team, LAM/MPI User's Guide, Version 7.1.2, Indiana University, http://www.lam-mpi.org.
22. (a) Almlöf, J.; Fægri, K.; Korsell, K. J Comput Chem 1982, 3, 385;
23. (b) Häser, M.; Ahlrichs, R. J Comput Chem 1989, 10, 104.
24. Schlegel, H. B.; Frisch, M. J. In Theoretical and Computational Models for Organic Chemistry; Formoshinho, J. S.; Csizmadia, I. G.; Arnaut, L. G., Eds.; Kluwer, Dordrecht: The Netherlands, 1991; p. 5
25. Polychronopoulos, C. D.; Kuck, D. J. IEEE Trans 1987, 26, 1425.
26. Schwarz, H. A. Acta Soc Sci Fennicae 1888, XV, 318
27. Guest, M. F.; Saunders V. R. Mol Phys 1974, 28, 819.
28. Stewart, J. J. P.; Császár, P.; Pulay, P. J Comput Chem 1982, 3, 227.
29. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J Phys Chem 2000, 104, 4811.
30. Becke, A. D. Phys Rev A 1988, 38, 3098.
31. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
32. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
33. Becke, A. D. J Chem Phys 1993, 98, 5648.
34. Handy, N. C.; Cohen, A. J. Mol Phys 2001, 99, 403.
35. Baker, J.; Pulay, P. J Chem Phys 2002, 117, 1441.
36. Becke, A. D. J Chem Phys 1988, 88, 2547.
37. Scheiner, A. C.; Baker, J.; Andzelm, J. W. J Comput Chem 1997, 18, 775.
38. Mitin, A. V.; Baker, J.; Wolinski, K.; Pulay, P. J Comput Chem 2003, 24, 154.
39. Baker, J.; Shirel, M. Parallel Comput 2000, 26, 1011.
40. (a) 6-31G*: Harihan, P. C.; Pople, J. A. Theoret Chim Acta 1973, 28, 213;
41. (b) 6-311G**: Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J Chem Phys 1980, 72, 650.
42. Schäfer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571.
43. Weigend, F.; Ahlrichs, R. Phys Chem Phys 2005, 7, 3297.
44. Jensen, F. J Chem Phys 2001, 115, 9113; 2002, 116, 3502.
45. Dunning, T. H. J Chem Phys 1989, 90, 1007.
46. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J Chem Phys 1993, 98, 5612.
47. Baker, J.; Wolinski, K.; Malagoli, M.; Pulay, P. Mol Phys 2004, 102, 2475.
48. Malagoli, M.; Baker, J. J Chem Phys 2003, 119, 12763.
49. (a) Osamura, Y.; Yamaguchi, Y.; Saxe, P.; Fox, D. J.; Vincent, M. A.; Schaefer, H. F. J Mol Struct 1983, 12, 183;
50. (b) Pulay, P. J Chem Phys 1983, 78, 5043.
51. Wolinski, K.; Haacke, R.; Hinton, J. F.; Pulay, P. J Comput Chem 1997, 18, 816.
52. Pulay, P.; Saebo, S.; Wolinski, K.; Chem Phys Lett 2001, 344, 543.
53. Saebo, S.; Almlöf, J. Chem Phys Lett 1989, 154, 83.
54. Saebo, S.; Baker, J.; Wolinski, K.; Pulay, P. J Chem Phys 2004, 120, 11423.
55. Baker, J.; Pulay, P. J Comput Chem 2002, 23, 1150.
56. Pulay, P.; Saebo, S.; Meyer, W. J Chem Phys 1984, 81, 1901.
57. Yoshimine, M. J Comp Phys 1973, 11, 333.
58. Sosa, C. P.; Ochterski, J.; Carpenter, J.; Frisch, M. J. J Comput Chem 1998, 19, 1053.
59. Gropp, W.; Lusk, E.; Skjellum, A. Using MPI; MIT Press: Cambridge, 1994.
60. Nakayama, K.; Hirao, K.; Lindh, R. Chem Phys Lett 1999, 300, 303.
61. Wolinski, K.; Pulay, P. J Chem Phys 2203, 118, 9497.
62. Steele, R. P.; DiStasio, R. A., Jr; Shao, Y.; Kong, J.; Head-Gordon, M. J Chem Phys 2006, 125, 074108.
63. Liang, Z.; Head-Gordon, M. J Phys Chem 2004, 108, 3206.
64. Nakajima, T.; Hirao, K. J Chem Phys 2006, 124, 184108.
65. Füsti-Molnar, L.; Pulay, P. J Chem Phys 2002, 117, 7827.
66. Fùsti-Molnar, L. J Chem Phys 2003, 119, 11080.
67. Baker, J.; Füsti-Molnar, L.; Pulay, P. J Phys Chem A 2004, 108, 3040.
68. Baker, J.; Wolinski, K.; Pulay, P. J Comput Chem 2007, 28, 2581.
69. Lippert, G.; Hutter, J.; Parrinello, M. Theor Chim Acta 1999, 103, 124.
70. Krack, M.; Parrinello, M. Phys Chem Chem Phys 2000, 2, 2105.
71. Dunlap, B. I. Phys Rev A 1990, 42, 1127.
72. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem Phys Lett 1995, 240, 283.
73. Kong, J.; Brown, S. T.; Fusti-Molnar, L. J Chem Phys 2006, 124, 94109.
74. Challacombe, M.; Schwegler, E. J Chem Phys 1996, 105, 2726.
75. Kohn, W. Phys Rev 1959, 115, 809.
76. Janowski, T.; Ford, A. R.; Pulay, P. J Chem Theory Comput 2007, 3, 1368.
77. Meyer, W. J Chem Phys 1976, 64, 2901.
78. Ford, A. R.; Janowski, T.; Pulay, P. J Comput Chem 2007, 28, 1215.
79. Clark, M.; Kramer, R. D.; van Opdenbosch, N. J Comput Chem 1989, 10, 982.
80. Rappé, A. K.; Casewit, C. J.; Colwell, K. S.; Goddard, W. A.; Skiff, W. M. J Am Chem Soc 1992, 114, 10024.