Minimally augmented Karlsruhe basis sets

Theoretical Chemistry Accounts

Volumn 128, Issue 3, 2011, Pages 295-305

  Zheng, Jingjing ^a   Xu, Xuefei ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

Barrier heights; Basis sets; Bond dissociation energies; DBH24 08 database; Density functional theory; Diffuse functions; Double zeta; Electron affinities; Electronic structure; Ionization potentials; ma TZVP; Minimally augmented basis set; Noncovalent interactions; Quadruple zeta; S22A database; Triple zeta

Indexed keywords

EID: 78651451691     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-010-0846-z     Document Type: Article

References (47)

1. Hehre WJ, Radom L, Schleyer P, Pople JA (1986) Ab Initio Molecular Orbital Theory. New York, John Wiley & Sons.
2. Dunning T H Jr (1989) J Chem Phys 90: 1007.
3. Wilson AK, Woon DE, Peterson KA, Dunning T H Jr (1999) J Chem Phys 110: 7667.
4. Weigend F, Furche F, Ahlrichs R (2003) J Chem Phys 19: 12753.
5. Weigend F, Ahlrichs R (2005) Phys Chem Chem Phys 7: 3297.
6. Ahlrichs R et al (2010) Turbomole-program package for ab initio electronic structure calculations. http://www. turbomole. com. Accessed 21 April, 2010.
7. Ahlrichs R et al (2010) Turbomole user's manual, Version 6. 0, Feburary 3, 2009. http://www. cosmologic. de/data/DOK. pdf. Accessed 30, April, 2010.
8. Papajak E, Leverentz H, Zheng J, Truhlar DG (2009) J Chem Theory Comput 5: 1197.
9. Papajak E, Truhlar DG (2010) J Chem Theory Comput 6: 597.
10. Lynch BJ, Zhao Y, Truhlar DG (2003) J Phys Chem A 107: 1384.
11. Zheng J, Zhao Y, Truhlar DG (2007) J Chem Theory Comput 3: 569.
12. Zheng J, Zhao Y, Truhlar DG (2009) J Chem Theory Comput 5: 808.
13. Lynch BJ, Truhlar DG (2003) J Phys Chem A 107: 3898.
14. Jurecka P, Sponer J, Cerny J, Hobza P (2006) Phys Chem Chem Phys 8: 1985.
15. Marchetti O, Werner H-J (2009) J Phys Chem A 113: 11580.
16. Takatani T, Hohenstein EG, Malagoli M, Marshall MS, Sherrill CD (2010) J Chem Phys 132: 144104.
17. Boys SF, Bernardi F (1970) Mol Phys 19: 553.
18. Zhao Y, Truhlar DG (2008) Theor Chem Acc 120: 215.
19. Zhao Y, Truhlar DG (2006) J Chem Phys 125: 194101.
20. Chai J-D, Head-Gordon M (2008) J Chem Phys 128: 084106.
21. Chai J-D, Head-Gordon M (2008) Phys Chem Chem Phys 10: 6615.
22. Møller C, Plesset MS (1934) Phys Rev 46: 618.
23. Hobza P (2010) http://www. begdb. com. Accessed 30 April, 2010.
24. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) J Chem Phys 72: 650.
25. McLean AD, Chandler GS (1980) J Chem Phys 72: 5639.
26. Clark T, Chandrasekhar J, Spitznagel GW, Schleyer PV (1983) J Comput Chem 4: 294.
27. Frisch MJ, Pople JA, Binkley JS (1984) J Chem Phys 80: 3265.
28. Curtiss LA, Raghavachari K, Redfern PC, Rassolov V, Pople JA (1998) J Chem Phys 109: 7764.
29. Curtiss LA, Redfern PC, Raghavachari K, Rassolov V, Pople JA (1999) J Chem Phy 110: 4703.
30. Fast PL, Sanchez ML, Truhlar DG (1999) Chem Phys Lett 306: 407.
31. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr. JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega Millam NJ, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts RE, Stratmann O, Yazyev AJ, Austin R, Cammi C, Pomelli, JW, Ochterski R, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz, JV, Cioslowski J, Fox DJ (2009) Gaussian 09. Revision A 02, Gaussian Inc., Wallingford, CT.
32. Werner H-J, Knowles PJ, Lindh R, Manby FR, Schutz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler TB, Amos RD, Bernhardsson A, Berning A, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia, G, Koeppl C, Liu Y, Lloyd AW, Mata RA, May AJ, McNicholas SJ, Meyer W, Mura ME, Nicklass A, Palmieri P, Pfueger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Wang M, Wolf A (2008) MOLPRO, version 2008. 1, Universität Stuttgart, Stuttgart, Germany.
33. Del Bene JE, Aue DH, Shavitt I (1992) J Am Chem Soc 114: 1631.
34. Lynch BJ, Zhao Y, Truhlar DG (2005) J Phys Chem A 109: 1643.
35. Lynch BJ, Zhao Y, Truhlar DG (2003) J Phys Chem A 107: 1384.
36. Alvarez-Idaboy JR, Galano A (2010) Theo Chem Acc 126: 75.
37. Tang KT, Toennies JP (1984) J Chem Phys 80: 3726.
38. Paesani F, Gianturco F, Lewerenz M, Toennies JP (1999) J Chem Phys 111: 6897.
39. Scheer M, Bilodeau RC, Haugen HK (1998) Phys Rev Lett 80: 2562.
40. Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994) J Phys Chem 98: 11623.
41. Lee C, Yang W, Parr RG (1988) Phys Rev B 37: 785.
42. Becke AD (1988) Phys Rev A 38: 3098.
43. Adamo C, Barone V (1999) J Chem Phys 110: 6158.
44. Adamo C, Cossi M, Barone V (1999) Theochem 493: 147.
45. Ernzerhof M, Scuseria GE (1999) J Chem Phys 110: 5029.
46. Schultz NE, Zhao Y, Truhlar DG (2005) J Phys Chem A 109: 11127.
47. Peterson KA (2003) J Chem Phys 119: 11099.