Inclusion of the (T) triples correction into the linear-r12 corrected coupled-cluster model CCSD(R12)

International Journal of Quantum Chemistry

Volumn 106, Issue 11, 2006, Pages 2306-2317

  Fliegl, Heike ^a   Hättig, Christof ^b   Klopper, Wim ^a,b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Coupled cluster theory; Linear r12 method; Triples correction

Indexed keywords

APPROXIMATION THEORY; ELECTRONS; ENTHALPY; ERROR ANALYSIS; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; REACTION KINETICS;

COUPLED-CLUSTER THEORY; EXTRAPOLATED VALUES; REACTION ENERGIES; TRIPLES CORRECTION;

QUANTUM THEORY;

EID: 33746187026     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.20991     Document Type: Conference Paper

References (32)

1. Fliegl, H.; Klopper, W.; Hättig, C. J Chem Phys 2005, 122, 084107.
2. Noga, J.; Klopper, W.; Kutzelnigg, W. Chem Phys Lett 1992, 199, 497.
3. Noga, J.; Kutzelnigg, W. J Chem Phys 1994, 101, 7738.
4. Noga, J.; Klopper, W.; Kutzelnigg, W. In Recent Advances in Computational Chemistry; Bartlett, R. J., Ed.; World Scientific: Singapore, 1997; vol 3; p 1.
5. Noga, J.; Valiron, P. In Computational Chemistry: Reviews of Current Trends; Leszcynski, J., Ed.; World Scientific: Singapore, 2002; vol 7; p 131.
6. Klopper, W.; Noga, J. In Explicitly Correlated Wave Functions in Chemistry and Physics; Rychlewski, J., Ed.; Kluwer: Dordrecht, the Netherlands, 2003; p 149.
7. Noga, J.; Valiron, P. Chem Phys Lett 2000, 324, 166.
8. Kutzelnigg, W. Theor Chim Acta 1985, 68, 445.
9. Klopper, W.; Samson, C. C. M. J Chem Phys 2002, 116, 6397.
10. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem Phys Lett 1989, 157, 479.
11. Hald, K.; Jørgensen, P.; Christiansen, O.; Koch, H. J Chem Phys 2002, 116, 5963.
12. Helgaker, T.; Jensen, H. J. Å.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Auer, A. A.; Bak, K. L.; Bakken, V.; Christiansen, O.; Coriani, S.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Hättig, C.; Hald, K.; Halkier, A.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Klopper, W.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Pedersen, T. B.; Ruden, T. A.; Salek, P.; Sanchez, A.; Saue, T.; Sauer, S. P. A.; Schimmelpfennig, B.; Sylvester-Hvid, K. O.; Taylor, P. R.; Vahtras, O. Dalton, a molecular electronic structure program.
13. Pflüger, K. Diplomarbeit; Universität Stuttgart: Stuttgart, 2001.
14. Helgaker, T.; Jørgensen, P.; Olsen, J. Molecular Electronic-Structure Theory; Wiley: Chichester, UK, 2000.
15. Klopper, W.; Kutzelnigg, W.; Müller, H.; Noga, J.; Vogtner, S. Top Curr Chem 1999, 203, 21.
16. Dunning, T. H., Jr.; Peterson, K. A.; Wilson, A. K. J Chem Phys 2001, 114, 9244.
17. (a) NIST database; http://webbook.nist.gov/chemistry;
18. 4O: Chase, M. W., Jr. NIST-JANAF Themochemical Tables; 4th ed.; J Phys Chem Ref Data Monog 9, ACS and AIP, 1998;
19. 2CO: Fletcher, R. A.; Pilcher, G. Trans Faraday Soc 1970, 66, 794;
20. 3OH: Hine, J.; Arata, K. Bull Chem Soc Jpn 1976, 49, 3089;
21. 6: Pittam, D. A.; Pilcher, G. J Chem Soc Faraday Trans 1972, 68, 2224;
22. 2CO: Nuttall, R. L.; Laufer, A. H.; Kilday, M. V. J Chem Thermodyn 1971, 3, 167;
23. 2: Bauder, A.; Gunthard, H. H. Helv Chim Acta 1958, 41, 670;
24. 3CHO: Wiberg, K. B.; Crocker, L. S.; Morgan, K. M. J Am Chem Soc 1991, 113, 3447.
25. The Turbomole basis set library is available via ftp from ftp://ftp.chemie.uni-karlsruhe.de/pub/basen.
26. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem Phys Lett 1989, 162, 165.
27. Häser, M.; Ahlrichs, R. J Comp Chem 1989, 10, 104.
28. von Arnim, M.; Ahlrichs, R. J Comp Chem 1998, 19, 1746.
29. Deglmann, P.; Furche, F.; Ahlrichs, R. Chem Phys Lett 2002, 362, 511.
30. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. J Chem Phys 1997, 106, 9639.
31. Ten-no, S. Chem Phys Lett 2004, 398, 56.
32. Tew, D. P.; Klopper, W. J Chem Phys 2005, 123, 074101.