Frozen natural orbitals: Systematic basis set truncation for coupled-cluster theory

Collection of Czechoslovak Chemical Communications

Volumn 70, Issue 6, 2005, Pages 837-850

  Taube, Andrew G ^a   Bartlett, Rodney J ^a  

^a Quantum Theory Project ^*  (United States)

Author keywords

Ab initio calculations; Coupled cluster method; FNO; Many body perturbation theory; Natural orbital; Quantum chemistry; RDX; Reduced computational cost

Indexed keywords

EID: 24044505714     PISSN: 00100765     EISSN: None     Source Type: Journal    
DOI: 10.1135/cccc20050837     Document Type: Article

References (47)

1. Stolevik R., Rademacher P.: Acta Phys. Scand. 1969, 23, 672.
2. Krebs B., Mandt J.: Acta Crystallogr. B: Struct. Crystallogr. Cryst. Chem. 1979, 35, 402.
3. Khaikin L., Grikina O., Vilkov L., Palafox M., Boggs J.: J. Struct. Chem. 1993, 34, 2.
4. Smith G. D., Bharadwaj R. K., Bedrov D., Ayyagari C.: J. Phys. Chem. B 1999, 103, 705.
5. Johnson M. A., Truong T. N.: J. Phys. Chem. A 1999, 103, 8840.
6. Harris N. J., Lammertsma K.: J. Phys. Chem. A 1997, 101, 1370.
7. Hariharan P., Pople J.: Theor. Chim. Acta 1973, 28, 213.
8. Dunning T., Jr.: J. Chem. Phys. 1989, 90, 1007.
9. Adams G. F., Robert J., Shaw W.: Annu. Rev. Phys. Chem. 1992, 43, 311.
10. Bukowski R., Szalewicz K., Chabalowski C. F.: J. Phys. Chem. A 1999 103, 7322.
11. Rice B. M., Chabalowski C. F.: J. Phys. Chem. A 1997, 101, 8720.
12. Harris N. J., Lammertsma K.: J. Am. Chem. Soc. 1997, 119, 6583.
13. Chakraborty D., Muller R. P., Dasgupta S., Goddard W. A., III: J. Phys. Chem. A 2000, 104, 2261.
14. Raghavachari K., Trucks G., Pople J., Head-Gordon M.: Chem. Phys. Lett. 1989, 157, 479.
15. Purvis G. D., Bartlett R. J.: J. Chem. Phys. 1982, 76, 1910.
16. Watts J. D., Gauss J., Bartlett R. J.: J. Chem. Phys. 1993, 98, 8718.
17. Hampel C., Werner H.-J.: J. Chem. Phys. 1996, 104, 6286.
18. Flocke N., Bartlett R. J.: J. Chem. Phys. 2004, 121, 10935.
19. Koch H., Sáchez de Merás A., Pederson T. B.: J. Chem. Phys. 2003, 118, 9481.
20. Kinoshita T., Hino O., Bartlett R. J.: J. Chem. Phys. 2003, 119, 7756.
21. Hino O., Kinoshita T., Bartlett R. J.: J. Chem. Phys. 2004, 121, 1206.
22. Klopper W., Kutzelnigg W.: Chem. Phys. Lett. 1987, 134, 17.
23. Kutzelnigg W., Klopper W.: J. Chem. Phys. 1991, 94, 1985.
24. Klopper W., Kutzelnigg W.: J. Chem. Phys. 1991, 94, 2020.
25. Wilson K. J.: Ph.D. Thesis. University of Florida, Gainesville (FL) 2002.
26. Sosa C., Geertsen J., Trucks G. W., Bartlett R. J., Franz J. A.: Chem. Phys. Lett. 1989, 159, 148.
27. Adamowicz L., Bartlett R. J.: J. Chem. Phys. 1987, 86, 6314.
28. Adamowicz L., Bartlett R. J., Sadlej A. J.: J. Chem. Phys. 1988, 88, 5749.
29. Mintz B., Lennox K. P., Wilson A. K.: J. Chem. Phys. 2004, 121, 5629.
30. Löwdin P.-O.: Phys. Rev. 1955, 97, 1474.
31. White S. R.: Phys. Rep. 1998, 301, 187.
32. In terms of truncation techniques. For an example of the use of CC NOs in other methods see: Abrams M. L., Sherill C. D.: Chem. Phys. Lett. 2004, 395, 227.
33. Jørgen H., Jensen A., Jørgensen P., Ågren H., Olsen J.: J. Chem. Phys. 1988, 88, 3834.
34. Meyer W. in: Methods of Electronic Structure (H. F. Schaefer, III, Ed.), p. 413. Plenum Press, New York 1977.
35. Barr T. L., Davidson E. R.: Phys. Rev. A 1970, 1, 644.
36. Meyer W.: J. Chem. Phys. 1973, 58, 1017.
37. Hay P. J.: J. Chem. Phys. 1973, 59, 2468.
38. Ahlrichs R., Lischka H., Staemmler V., Kutzelnigg W.: J. Chem. Phys. 1975, 62, 1225.
39. Edmiston C., Krauss M.: J. Chem. Phys. 1966, 45, 1833.
40. Ahlrichs R., Kutzelnigg W.: Theor. Chim. Acta 1968, 10, 377.
41. Gelus M., Ahlrichs R., Staemmler V., Kutzelnigg W.: Chem. Phys. Lett. 1970, 7, 503.
42. Neogrády P., Pitoňák M., Urban M.: Mol. Phys., in press.
43. We just as easily can leave the orbitals as is due to the invariance of coupled-cluster theory to unitary rotations within, separately, the occupied and virtual space. However, the Fock matrix must be recalculated in either case and without the back-rotation one loses the simplicity of canonical HF.
44. ACES II is a program product of the Quantum Theory Project, University of Florida, Gainesville (FL) 1990. Authors: Stanton J. F., Gauss J., Perera S. A., Yau A., Watts J. D., Nooijen M., Oliphant N., Szalay P. G., Lauderdale W. J., Gwaltney S. R., Beck S., Balková A., Bernholdt D. E., Baeck K. K., Rozyczko P., Sekino H., Huber C., Pittner J., Bartlett R. J.. Integral packages included are VMOL (Almlöf J., Taylor P. R.); VPROPS (Taylor P.); ABACUS (Helgaker T., Jensen H. J. Aa., Jørgensen P., Olsen J., Taylor P. R.).
45. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, U.S.A., and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
46. Dunning T., Jr.: J. Am. Chem. Soc. 1979, 101, 2856.
47. Taube A. G., Bartlett R. J.: Unpublished results.