Infinite basis limits in electronic structure theory

Journal of Chemical Physics

Volumn 111, Issue 7, 1999, Pages 2921-2926

  Fast, Patton L ^a   Sánchez, María L ^a   Truhlar, Donald G ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 5044245898     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479659     Document Type: Article

References (27)

1. H. Lischka, R. Shepard, F. B. Brown, and I. Shavitt, Int. J. Quantum Chem., Symp. 15, 91 (1981).
2. C. W. Bauschlicher Jr., S. R. Langhoff, and P. R. Taylor, in Supercomputer Algorithms for Reactivity, Dynamics, and Kinetics of Small Molecules, edited by A. Laganà (Kluwer, Dordrecht, 1989), p. 1.
3. H.-J. Werner, in Domain-Based Parallelism and Problem Decomposition Methods in Computational Science and Engineering, edited by D. E. Keyes, Y. Saad, and D. G. Truhlar (SIAM, Philadelphia, 1995), p. 239.
4. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
5. T. J. Lee and G. Scuseria, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer, Dordrecht, 1995), p. 47.
6. K. Raghavachari and J. B. Anderson, J. Phys. Chem. A 100, 12960 (1996).
7. The CCSD(T) approach includes a fourth-order-perturbation-theory doubles-triples interaction term and a fifth-order singles-triples interaction term; furthermore, the converged CCSD wave function is substituted for the first-order wave function, which implicitly accounts for more high-order terms.
8. J. Almlöf and P. R. Taylor, J. Chem. Phys. 86, 4070 (1987).
9. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
10. T. H. Dunning, Jr. and D. Woon, J. Chem. Phys. 98, 1358 (1993).
11. A. K. Wilson, T. v. Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: THEOCHEM 388, 339 (1996).
12. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 99, 1914 (1993).
13. D. Feller, J. Chem. Phys. 96, 6104 (1992).
14. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
15. J. M. L. Martin, ACS Symp. Ser. 667, 212 (1998).
16. A. Halkier, T. Helgaker, P. Jørgenson, W. Klopper, H. Koch, J. Olson, and A. K. Wilson, Chem. Phys. Lett. 286, 243 (1998).
17. D. Feller and K. A. Peterson, J. Chem. Phys. 108, 154 (1998).
18. D. G. Truhlar, Chem. Phys. Lett. 294, 45 (1998).
19. J. M. L. Martin and P. R. Taylor, J. Chem. Phys. 106, 8620 (1997).
20. Y.-Y. Chuang and D. G. Truhlar, J. Phys. Chem. A 103, 651 (1999).
21. GAUSSIAN94 (Revision E.2), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995.
22. W. Klopper and W. Kutzelnigg, J. Mol. Struct. 135, 339 (1986).
23. K. A. Peterson, R. A. Kendall, and T. H. Dunning, Jr., J. Chem. Phys. 99, 1930 (1993).
24. F. Jensen, J. Chem. Phys. 110, 6601 (1999).
25. P. L. Fast, J. C. Corchado, M. L. Sanchez, and D. G. Truhlar, J. Phys. Chem. A 103, 3802 (1999).
26. P. L. Fast and D. G. Truhlar, J. Phys. Chem. A 103, 3802 (19999).
27. M. Head-Gordon, J. Phys. Chem. A 100, 13213 (1996).