Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

Journal of Computational Chemistry

Volumn 29, Issue 14, 2008, Pages 2434-2444

  Camiletti, G G ^a,b   Machado, S F ^a   Jorge, F E ^a  

^a FEDERAL UNIVERSITY OF ESPÍRITO SANTO   (Brazil)

^b Faculdade de Aracmz   (Brazil)

Author keywords

BP86 and B3LYP functionals; DZP basis set; Molecular properties; Nonrelativistic calculations; Third row elements

Indexed keywords

ATOMIC PHYSICS; KRYPTON; MOLECULAR ORBITALS; MOLYBDENUM; OPTIMIZATION; PARAMETER ESTIMATION; SULFUR COMPOUNDS; TRELLIS CODES;

BASIS SETS; BP86 AND B3LYP FUNCTIONALS; DFT CALCULATIONS; DISSOCIATION ENERGIES; DZP BASIS SET; EXPERIMENTAL DATA; GAUSSIAN; GAUSSIAN BASIS SETS; GAUSSIAN-TYPE FUNCTIONS; GEOMETRIC PARAMETERS; HARMONIC VIBRATIONAL FREQUENCIES; HARTREE-FOCK CALCULATIONS; HYBRID FUNCTIONALS; MOLECULAR PROPERTIES; NONRELATIVISTIC CALCULATIONS; POLARIZATION FUNCTIONS; SECOND ORDERS; THIRD-ROW ELEMENTS; ZETA QUALITY;

ATOMS;

EID: 52649096874     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20996     Document Type: Article

References (47)

1. Davidson, E. R.; Feller, D. Chem Rev 1986, 86, 681.
2. Weigend, F.; Furche, F.; Ahlrichs, R. J Chem Phys 2003, 119, 12753.
3. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
4. Woon, D. E.; Dunning, T. H., Jr. J Chem Phys 1993, 98, 1358.
5. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J Am Chem Soc 1980, 102, 939.
6. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J Chem Phys 1972, 56, 2257.
7. Rassolov, V. A.; Pople, J. A.; Ratner, M. A.; Windus, T. L. J Chem Phys 1998, 109, 1223.
8. Schäfer, A.; Horn, H.; Ahlrichs, R. J Chem Phys 1992, 97, 2571.
9. Schäfer, A.; Huber, C.; Ahlrichs, R. J Chem Phys 1994, 100, 5829.
10. Neto, A. C.; Muniz, E. P.; Centoducatte, R.; Jorge, F. E. J Mol Struct (Theochem) 2005, 718, 219.
11. Barbieri, P. L.; Fantin, P. A.; Jorge, F. E. Mol Phys 2006, 104, 2945.
12. Jorge, F. E.; Sagrillo, P. S.; Oliveira, A. R. Chem Phys Lett 2006, 432, 558.
13. Muniz, E. P.; Jorge, F. E. Int J Quantum Chem 2006, 106, 943.
14. Jorge, F. E.; Bernardo, L. M.; Muniz, E. P. J Theor Comput Chem 2006, 5, 223.
15. Sagrillo, P. S.; Jorge, F. E.; Barbieri, P. L.; Fantin, P. A. J Braz Chem Soc 2007, 18, 1448.
16. Jensen, F. J Chem Phys 2001, 115, 9113.
17. Jensen, F. J Chem Phys 2002, 116, 7372.
18. Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning T. H., Jr. J Chem Phys 1999, 110, 7667.
19. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics; CRC Press: London, 1994.
20. Jorge, F. E.; de Castro, E. V. R. Chem Phys Lett 1999, 302, 454.
21. Chakravorty, S. J.; Corongiu, G.; Flores, J. R.; Sonnad, V.; Clementi, E.; Carravetta, V.; Cacelli, I. Modern Techniques in Computational Chemistry MOTECC-89; ESCOM: Leiden, 1989.
22. Binkley, J. S.; Pople, J. A. Int J Quantum Chem 1975, 9, 229.
23. Frisch, M. J.; Tracks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision A. 1; Gaussian: Pittsburgh, 2003.
24. (a) Helgaker, T.; Jaszunski, M.; Ruud, K. Chem Rev 1999, 99, 293;
25. (b) Gauss, J. J Chem Phys 1993, 99, 3629.
26. De Oliveira, P. J. P.; Jorge, F. E. (submitted).
27. Becke, A. D. J Chem Phys 1993, 98, 5648.
28. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
29. Becke, A. D. Phys Rev A 1988, 38, 3098.
30. Perdew, J. P. Phys Rev B 1986, 33, 8822.
31. Haaland, A. Acc Chem Res 1979, 12, 415.
32. Kaupp, M.; Malkina, O. L.; Malkin, V. G. J Chem Phys 1997, 106, 9201.
33. Fantin, P. A.; Barbieri, P. L.; Canal Neto, A.; Jorge, F. E. J Mol Struct (Theochem) 2007, 810, 103.
34. Schreckenbach, G. J Chem Phys 1999, 110, 11936.
35. Biihl, M. Chem Phys Lett 1997, 267, 251.
36. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J Chem Phys 1984, 80, 3265.
37. Wachters, A. J. H. J Chem Phys 1970, 52, 1033.
38. Hay, P. J. J Chem Phys 1977, 66, 4377.
39. Bauschlicher, C. W.; Walch, S. P.; Partridge, H. J Chem Phys 1982, 76, 1033.
40. Kutzelnigg, W.; Fleischer, U.; Schlindler, M. NMR-Basic Principles and Progress, Vol. 23; Springer: Heidelberg, 1990; p. 165.
41. Schreckenbach, G.; Ziegler, T. Theor Chem Acc 1998, 99, 71.
42. Biihl, M.; Kaupp, M.; Malkina, O. L.; Malkin, V. G. J Comput Chem 1999, 20, 91.
43. Duddeck, H. Prog Nucl Magn Reson Spectrosc 1995, 27, 1.
44. Biihl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W. J Phys Chem 1995, 99, 4000.
45. (a) Dunning T. H., Jr. J Chem Phys 1977, 66, 1382;
46. (b) Dunning, T. H., Jr. J Chem Phys 1970, 53, 2823.
47. Binning, R. C.; Curtiss, L. A. J Comput Chem 1990, 11, 1206.