Calculating interaction energies in transition metal complexes with local electron correlation methods

Journal of Chemical Physics

Volumn 129, Issue 13, 2008, Pages

  Hill, J Grant ^a   Platts, James A ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; BINDING SITES; BIOCHEMISTRY; COMPLEXATION; CORRELATION METHODS; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; METAL COMPLEXES; METALLIC COMPOUNDS; NUCLEAR ENERGY; PERTURBATION TECHNIQUES; POTENTIAL ENERGY; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

BASIS SET SUPERPOSITION ERRORS; DENSITY FITTING; EFFICIENCY GAINS; EFFICIENCY SAVINGS; ELECTRON CORRELATION METHODS; HARTREE-FOCK CALCULATIONS; IN TRANSITIONS; INTERACTION ENERGIES; LIGAND-BINDING; LOSS OF ACCURACY; PLESSET PERTURBATION THEORY; RU COMPLEXES; SECOND ORDERS; TIME CONSUMING;

BINDING ENERGY;

EID: 53449091864     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2982790     Document Type: Article

References (54)

1. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(93)89151-7 213, 514 (1993).
2. C. Hättig and F. Weigend, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1290013 113, 5154 (2000).
3. M. Schütz and F. R. Manby, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b304550a 5, 3349 (2003).
4. P. Pulay, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(83)80703-9 100, 151 (1983).
5. S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.44.1.213 44, 213 (1993).
6. C. Hampel and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.471289 104, 6286 (1996).
7. M. Schütz, G. Hetzer, and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.479957 111, 5691 (1999).
8. G. Hetzer, M. Schütz, H. Stoll, and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1321295 113, 9443 (2000).
9. M. Schütz, G. Rauhut, and H. -J. Werner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp981168y 102, 5997 (1998).
10. N. Runeberg, M. Schütz, and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478665 110, 7210 (1999).
11. H. -J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564816 118, 8149 (2003).
12. T. van Mourik, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005. 08.111 414, 364 (2005).
13. T. Hrenar, G. Rauhut, and H. -J. Werner, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp055578f 110, 2060 (2006).
14. R. A. Mata and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2364487 125, 184110 (2006).
15. L. F. Holroyd and T. van Mourik, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2007.05.072 442, 42 (2007).
16. L. Maschio, D. Usvyat, F. R. Manby, S. Casassa, C. Pisani, and M. Schütz, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.075101 76, 075101 (2007).
17. T. van Mourik, V. I. Danilov, E. Gonzalez, A. Deriabina, and V. I. Poltev, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2007.07.081 445, 303 (2007).
18. R. A. Mata, H. -J. Werner, S. Thiel, and W. Thiel, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2823055 128, 025104 (2008).
19. E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H. -J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b804672g 10, 3353 (2008).
20. J. G. Hill, J. A. Platts, and H. -J. Werner, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b608623c 8, 4072 (2006).
21. J. G. Hill and J. A. Platts, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b718691f 10, 2785 (2008).
22. T. Takatani and C. D. Sherrill, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b709669k 9, 6106 (2007).
23. S. Grimme, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1569242 118, 9095 (2003).
24. J. G. Hill and J. A. Platts, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct6002737 3, 80 (2007).
25. J. Antony and S. Grimme, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp070589p 111, 4862 (2007).
26. T. H. Dunning, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456153 90, 1007 (1989).
27. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1998907 123, 064107 (2005).
28. F. Weigend, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1445115 116, 3175 (2002).
29. C. Hättig, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b415208e 7, 59 (2005).
30. J. G. Hill and J. A. Platts, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2826348 128, 044104 (2008).
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.01, Gaussian, Inc., Wallingford, CT, 2004.
32. K. Gkionis, J. A. Platts, and J. G. Hill, Inorg. Chem. INOCAJ 0020-1669 10.1021/ic702459h 47, 3893 (2008).
33. MOLPRO, version 2006.4, a package of ab initio programs designed by H. -J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korana, A. Mitrushenkov, G. Rauhut, T. B. Adler, R. D. Amos, A. Bernhardsson, A. Berning
34. M. Schütz and H. -J. Werner, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00066-X 318, 370 (2000).
35. M. Schütz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1323265 113, 9986 (2000).
36. M. Schütz and H. -J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1330207 114, 661 (2001).
37. M. Schütz, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b203994j 4, 3941 (2002).
38. S. F. Boys and F. Bernardi, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977000101561 19, 553 (1970).
39. K. A. Peterson, D. Figgen, M. Dolg, and H. Stoll, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2647019 126, 124101 (2007).
40. R. A. Kendall, T. H. Dunning, and R. J. Harrison, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462569 96, 6796 (1992).
41. J. Pipek and P. G. Mezey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456588 90, 4916 (1989).
42. J. W. Boughton and P. J. Pulay, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540140615 14, 736 (1993).
43. S. Grimme, Chem.-Eur. J. CEUJED 0947-6539 10.1002/chem.200400091 10, 3423 (2004).
44. C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1564061 118, 7751 (2003).
45. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(89)85118-8 162, 165 (1989).
46. TURBOMOLE, Version 5.9.1, see http://www.cosmologic.de/QuantumChemistry/ main_turbomole.html
47. See EPAPS Document No. E-JCPSA6-129-608838 for Gaussian exponents for the cc-pVnZ-PP and aug- cc-pVnZ-PP MP2-fitting auxiliary basis sets. n=D,T,Q, and 5 in both cases. Also included are tables detailing the comparison of the number of GTOs in AO and auxiliary basis sets, relative percentage errors in basis set incompletness and from the DF approximation, correlation energies for the basis set test set, and HF and MP2 contributions to the interaction energy for O2- removal from TiCl4 O2-. For more information on EPAPS, see http://www.aip.org/ pubservs/epaps.html.
48. O. Marchetti and H. -J. Werner, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b804334e 10, 3400 (2008).
49. H. -J. Werner and K. Pflüger, Annu. Rep. Comp. Chem. 2, 53 (2006). 0451-1964
50. F. Weigend, Phys. Chem. Chem. Phys. PPCPFQ 1463-9076 10.1039/b204199p 4, 4285 (2002).
51. R. Polly, H. -J. Werner, F. R. Manby, and P. J. Knowles, Mol. Phys. MOPHAM 0026-8976 10.1080/0026897042000274801 102, 2311 (2004).
52. F. Weigend, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20702 29, 167 (2008).
53. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, J. Chem. Inf. Model. 47, 1045 (2007). 1549-9596
54. EPSRC National Service for Computational Chemistry Software, see http://www.nsccs.ac.uk