Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

Theoretical Chemistry Accounts

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

  Noro, Takeshi ^a   Sekiya, Masahiro ^b   Koga, Toshikatsu ^c  

^a HOKKAIDO UNIVERSITY   (Japan)

^b Tomakomai Komazawa University   (Japan)

^c MURORAN INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

Core valence correlation; Relativistic all electron calculation; Segmented basis set

Indexed keywords

EID: 84856447424     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1124-z     Document Type: Article

References (39)

1. Noro T, Sekiya M, Koga T (1997) Theor Chem Acc 98: 25.
2. Sekiya M, Noro T, Koga T, Matsuyama H (1998) J Mol Struct (Theochem) 451: 51.
3. Noro T, Sekiya M, Koga T, Matsuyama H (2000) Theor Chem Acc 104: 146.
4. Sekiya M, Noro T, Osanai Y, Koga T (2001) Theor Chem Acc 106: 297.
5. Osanai Y, Sekiya M, Noro T, Koga T (2003) Mol Phys 101: 65.
6. Noro T, Sekiya M, Koga T (2003) Theor Chem Acc 109: 85.
7. Noro T, Sekiya M, Osanai Y, Miyoshi E, Koga T (2003) J Chem Phys 119: 5142.
8. Osanai Y, Noro T, Miyoshi E, Sekiya M, Koga T (2004) J Chem Phys 120: 6408.
9. Sekiya M, Noro T, Miyoshi E, Osanai Y, Koga T (2006) J Comput Chem 27: 463.
10. Noro T, Sekiya M, Osanai Y, Koga T, Matsuyama H (2007) J Comput Chem 28: 2511.
11. Noro T, Sekiya M, Koga T (2008) Theor Chem Acc 121: 289.
12. Sekiya M, Noro T, Koga T, Saito SL (2010) J Comput Chem 31: 497.
13. Hess BA (1986) Phys Rev A 33: 3742.
14. Nakajima T, Hirao K (2000) J Chem Phys 113: 7786.
15. Tatewaki H, Koga T (1996) J Chem Phys 104: 8493.
16. Tatewaki H, Koga T, Takashima H (1997) Theor Chem Acc 96: 243.
17. Koga T, Tatewaki H, Matsuyama H, Satoh Y (1999) Theor Chem Acc 102: 105.
18. Koga T, Yamamoto S, Shimazaki T, Tatewaki H (2002) Theor Chem Acc 108: 41.
19. Noro T, Sekiya M, Koga T, Saito SL (2009) Chem Phys Lett 481: 229.
20. Woon DE, Dunning TH Jr (1995) J Chem Phys 103: 4572.
21. Peterson KA, Dunning TH Jr (2002) J Chem Phys 117: 10548.
22. Balabanov NB, Peterson KA (2005) J Chem Phys 123: 064107.
23. Peterson KA, Figgen D, Dolg M, Stoll H (2007) J Chem Phys 126: 124101.
24. Iron MA, Oren M, Martin JML (2003) Mol Phys 101: 1345.
25. Roos BO (2003) Mol Phys 101: 87.
26. Dyall KG (1998) Theor Chem Acc 99: 366.
27. Dyall KG (2002) Theor Chem Acc 108: 335.
28. Dyall KG (2006) Theor Chem Acc 115: 441.
29. Huzinaga S, Miguel B (1990) Chem Phys Lett 175: 289.
30. Huzinaga S, Klobukowski M (1993) Chem Phys Lett 212: 260.
31. Visscher L, Dyall KG (1997) At Data Nucl Data Tables 67: 207.
32. Sasaki F, Sekiya M, Noro T, Ohtsuki K, Osanai Y (1993) METECC-94. STEF, Cagliari.
33. Powell MJD (1964) Comput J 7: 155.
34. Karlstrom G, Lindh R, Malmqvist PA, Roos BO, Ryde U, Veryazov V, Widmark PO, Cossi M, Schimmelpfennig B, Neogrady P, Seijo L (2003) Comp Mat Sci 28: 222.
35. Werner HJ, Knowles PJ, Knizia G, Manby FR, Schütz M et al (2010) MOLPRO, version 2010. 1, a package of ab initio program.
36. Huber KP, Herzberg G (1979) Molecular spectra and molecular structure IV. Constants of diatomic molecules. van Nostrand Reinhold, New York.
37. Bauschlicher CW Jr, Ram RS, Bernath PF, Parsons CG, Galehouse D (2001) J Chem Phys 115: 1312.
38. Chen YM, Clemmer DE, Armentrout PB (1993) J Chem Phys 98: 4929.
39. Sontag H, Weber R (1982) J Molec Spectrosc 91: 72.