Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities

Theoretical Chemistry Accounts

Volumn 131, Issue 2, 2012, Pages 1-8

  Vidal, Luciano N ^a   Vazquez, Pedro A M ^b  

^a UNIVERSIDADE TECNOLÓGICA FEDERAL DO PARANÁ   (Brazil)

^b UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Ab initio electronic structure; ECP basis set; Raman spectroscopy; Relativistic effects; Static and dynamical polarizabilities

Indexed keywords

EID: 84856409174     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1111-4     Document Type: Article

References (47)

1. Asher SA, Johnson CR (1985) J Phys Chem 89: 1375.
2. de Miranda SG, Vazquez PAM (2002) J Braz Chem Soc 13: 324.
3. Long DA (2002) The Raman effect: a unified treatment of the theory of Raman scattering by molecules. Wiley, LTD, Chichester.
4. Placzek G (1959) The Rayleigh and Raman scattering. United States Atomic Energy Commision, Lawrence Radiation Laboratory, University of California, Livermore, California, UCRL Translation No. 526 (L), Physics.
5. Komornicki A, McIver Jr JW (1979) J Chem Phys 70: 2014.
6. Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14: 1347.
7. Gaussian 98, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Jr., Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Salvador P, Dannenberg JJ, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Baboul AG, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian, Inc., Pittsburgh PA, 2001.
8. Olsen J, Jørgensen P (1985) J Chem Phys 82: 3235.
9. Jørgensen P, Jensen HJA, Olsen J (1988) J Chem Phys 89: 3654.
10. Christiansen O, Halkier A, Koch H, Jørgensen P, Helgaker T (1998) J Chem Phys 108: 2801.
11. Hättig C, Christiansen O, Jørgensen P (1997) J Chem Phys 107: 10592.
12. Sałek P, Vahtras O, Helgaker T, Ågren H (2002) J Chem Phys 117: 9630.
13. Caillie CV, Amos RD (2000) Phys Chem Chem Phys 2: 2123.
14. Pecul M, Rizzo A (2002) J Chem Phys 116: 1259.
15. Neugebauer J, Reiher M, Hess BA (2002) J Chem Phys 117: 8623.
16. Vidal LN, Vazquez PAM (2003) Quim Nova 26: 507.
17. Vidal LN, Vazquez PAM (2005) Int J Quantum Chem 103: 632.
18. Quinet O, Champagne B (2001) J Chem Phys 115: 6293.
19. O'Neill DP, Kállay M, Gauss J (2007) Mol Phys 105: 2447.
20. Pecul M, Coriani S (2002) Chem Phys Lett 355: 327.
21. Pecul M, Rizzo A (2003) Chem Phys Lett 370: 578.
22. Vidal LN, Vazquez PAM (2006) Chem Phys 321: 209.
23. Corni S, Cappelli C, Cammi R, Tomasi J (2001) J Phys Chem A 105: 8310.
24. Sadlej AJ (1988) Collect Czech Chem Commun 53: 1995.
25. Sadlej AJ (1991) Theor Chim Acta 79: 123.
26. Sadlej AJ (1992) Theor Chim Acta 81: 45.
27. Sadlej AJ (1992) Theor Chim Acta 81: 339.
28. Feller D (1996) J Comput Chem 17: 1571.
29. Schuchardt KL, Didier BT, Elsethagen T, Sun LS, Gurumoorthi V, Chase J, Li J, Windus TL (2007) J Chem Inf Model 47: 1045.
30. Vidal LN (2004) Master Thesis. State University of Campinas, Campinas, SP, Brazil.
31. Oakes RE, Bell SEJ, Benkova Z, Sadlej AJ (2005) J Comput Chem 26: 154.
32. Stevens WJ, Basch H, Krauss M (1984) J Chem Phys 81: 6026.
33. Stevens WJ, Krauss M, Basch H, Jasien PG (1992) Can J Chem 70: 612.
34. Cundari TR, Stevens WJ (1993) J Chem Phys 98: 5555.
35. (2005) Dalton, a molecular electronic structure program. Release 2. 0, see http://www. kjemi. uio. no/software/dalton/dalton. html.
36. Jensen HJA, Saue T, Visscher L, with contributions from Bakken V, Eliav E, Enevoldsen T, Fleig T, Fossgaard O, Helgaker TU, Lærdahl J, Larsen CV, Norman P, Olsen J, Pernpointner M, Pedersen JK, Ruud K, Sałek P, van Stralen JNP, Thyssen J, Visser O, Winther T (2004) DIRAC, a relativistic ab initio electronic structure program. Release DIRAC04. 0, see http://dirac. chem. sdu. dk).
37. Douglas M, Kroll NM (1974) Ann Phys 82: 89.
38. Hess BA (1985) Phys Rev A 32: 756.
39. Hess BA (1986) Phys Rev A 33: 3742.
40. Benkova Z, Sadlej AJ, Oakes RE, Bell SEJ (2004) J Comput Chem 26: 145.
41. Peterson KA (2003) J Chem Phys 119: 11099.
42. Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) J Chem Phys 119: 11113.
43. Peterson KA, Figgen D, Dolg M, Stoll H (2007) J Chem Phys 126: 124101.
44. Figgen D, Peterson KA, Dolg M, Stoll H (2009) J Chem Phys 130: 164108.
45. Shimanouchi T (2001) Molecular vibrational frequencies. In: NIST Chemistry WebBook, No. 69 in NIST Standard Reference Database (National Institute of Standards and Technology, Gaithersburg MD, 20899, 2001), http://webbook. nist. gov.
46. Fernández-Sánchez JM, Montero S (1989) J Chem Phys 90: 2909.
47. Keefe CD, Innis SM (2006) J Mol Struct 785: 192.