Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited
Tóm tắt
The augmented tight-d cc-pV(n + d)Z (where n = D, T, Q, 5) basis sets are now the recommended “standard” correlation consistent basis set for second-row atoms. These revised sets, however, do not have a suitable corresponding core–valence basis set series to enable an assessment of core–valence corrections. This is particularly important when such effects are assessed and are used as an additive effect, as is done in composite methods. Thus, there is a need for a new “standard” core–valence series of basis sets for second-row atoms that builds systematically upon the cc-pV(n + d)Z sets. In this study, we develop the cc-pCV(n + d)Z basis set series and demonstrate their usefulness through molecular benchmark calculations for a series of second-row systems. These revised core–valence basis sets provide greater consistency in the description of core–valence effects with respect to change in basis set, enabling greater utility of the sets, even for the lower values of n.
Tài liệu tham khảo
Dunning TH Jr (1989). J Chem Phys 90: 1007
Dunning TH Jr, Peterson KA, Woon DE (2002) In: Encyclopedia of computational chemistry—online. basis sets: correlation consistent sets. Wiley, New York
Feller D (1992). J Chem Phys 96: 6104
Feller D and Dixon DA (2001). J Chem Phys 115: 3484
Feller D and Peterson KA (1998). J Chem Phys 108: 154
Feller D and Peterson KA (1999). J Chem Phys 110: 8384
Feller D, Peterson KA, de Jong WA and Dixon DA (2003). J Chem Phys 118: 3510
Peterson KA and Dunning TH Jr (1995). J Chem Phys 102: 2032
Peterson KA and Dunning TH Jr (1997). J Chem Phys 106: 4119
Peterson KA, Wilson AK, Woon DE and Dunning TH (1997). Theo Chem Acc 97: 251
Woon DE (1994). J Chem Phys 100: 2838
Yockel S, Mintz B and Wilson AK (2004). J Chem Phys 121: 60
Wilson AK and Dunning TH Jr (1997). J Chem Phys 106: 8718
Dixon DA, de Jong WA, Peterson KA and Francisco JS (2002). J Phys Chem A 106: 4725
Peterson KA, Flowers BA and Francisco JS (2001). J Chem Phys 115: 7513
Woon DE and Dunning TH (1994). J Chem Phys 101: 8877
Woon DE, Peterson KA and Dunning TH (1998). J Chem Phys 109: 2233
Bauschlicher CWJ and Partridge H (1995). Chem Phys Lett 240: 533
Martin JML (1998). J Chem Phys 108: 2791
Peterson KA, Wilson AK and Dunning TH (2001). J Chem Phys 114: 9244
Wilson AK and Dunning TH Jr (2003). J Chem Phys 119: 11712
Bell RD and Wilson AK (2004). Chem Phys Lett 394: 105
Dixon DA and Peterson KA (2001). J Chem Phys 115: 6327
Wilson AK and Dunning TH Jr (2004). J Phys Chem A 108: 3129
Wang NX and Wilson AK (2003). J Phys Chem A 107: 6720
Coriani S, Marchesan D, Gauss J, Hattig C, Helgaker T and Jorgensen P (2005). J Chem Phys 123: 184107
Brinkmann NR and Carmichael I (2004). J Phys Chem A 108: 9390
Cazzoli G, Lino C and Puzzarini C (2006). J Mol Struct 780(-781): 260
Demaison J, Sormava H, Burger H, Margules L, Constantin FL and Ceausu-Velcescu A (2005). J Mol Spectrosc 232: 323
Denis PA (2004). Chem Phys Lett 395: 12
Denis PA, Ventura ON, Mai HT and Nguyen MT (2004). J Phys Chem A 108: 5073
Denis PA (2005). Chem Phys Lett 402: 289
Denis PA (2006). Chem Phys Lett 422: 434
do Couto PC, Cabral BJC and Simoes JAM (2006). Chem Phys Lett 421: 504
Dyke JM, Lee EPF, Mok DKW and Chau F-t (2005). Chem Phys Chem 6: 2046
Frank J (2005). Theo Chem Acc 113: 267
Gonzales JM, Allen WD and Schaefer III HF (2005). J Phys Chem A 109: 10613
Kowal AT (2006). Chem Phys 324: 359
Kurten T, Sundberg MR, Vehkamaki H, Noppel M, Blomqvist J and Kulmala M (2006). J Phys Chem A 110: 7178
Mollendal H, Demaison J, Petitprez D, Wlodarczak G and Guillemin J-C (2005). J Phys Chem A 109: 115
Puzzarini C (2005). J Chem Phys 123: 024313
Puzzarini C, Coriani S, Rizzo A and Gauss J (2005). Chem Phys Lett 409: 118
Puzzarini C (2006) J Mol Struct 780–781:238
Rizzo A, Puzzarini C, Coriani S and Gauss J (2006). J Chem Phys 124: 064302
Tarczay G, Miller TA, Czako G and Csaszar AG (2005). Phys Chem Chem Phys 7: 2881
Tersago K, Olah J, Martin JML, Veszpremi T, Alsenoy CV and Blokhuys F (2005). Chem Phys Lett 413: 440
Tersago K, Alsenoy CV, Woollins JD and Blokhuys F (2006). Chem Phys Lett 423: 422
Turney JM, Sari L, Yamaguchi Y and Schaefer III HF (2005). J Chem Phys 122: 094304
Uchimaru T, Tsuzuki S, Sugie M, Tokuhasi K and Sekiya A (2005). Chem Phys Lett 408: 216
Uchimaru T, Tsuzuki S, Sugie M, Tokuhasi K and Sekiya A (2006). Chem Phys 324: 465
Wang B and Hou H (2005). Chem Phys Lett 410: 235
Taylor PR (1992) In: Lecture Notes in Quantum Chemistry, Springer, Berlin
Woon DE and Dunning TH Jr (1995). J Chem Phys 103: 4572
Peterson K and Dunning TH Jr (2002). J Chem Phys 117: 10548
Pollack L, Windus TL, de Jong WA and Dixon DA (2005). J Phys Chem A 109: 6934
Grant DJ and Dixon DA (2005). J Phys Chem A 109: 10138
Yurchenko SN, Zheng J, Lin H, Jensen P and Thiel W (2005). J Chem Phys 123: 134308
Shepler BC, Balabanov NB and Peterson KA (2005). J Phys Chem A 109: 10363
Carreon-Macedo J-L and Harvey JN (2006). Phys Chem Chem Phys 8: 93
Dixon DA and Arduengo III. AJ (2006). J Phys Chem A 110: 1968
Lau K-C and Ng CY (2006). J Chem Phys 124: 044323
Margittai M, Reffy B and Kolonits M (2006). J Phys Chem A 110: 3770
Denis PA (2006). J Phys Chem A 110: 5887
Hinde RJ (2006). J Chem Phys 124: 154309
Koizumi H, Davalos JZ and Baer T (2006). Chem Phys 324: 385
Matus MH, Arduengo III. AJ, Dixon DA (2006) J Phys Chem A 110:10116
Fliegl H, Gloss A, Welz O, Olzmann M and Klopper W (2006). J Chem Phys 125: 054312
Kemeny AE, Francisco JS, Dixon DA and Feller D (2003). J Chem Phys 118: 8290
Curtiss LA, Raghavachari K, Redfern PC, Rassolov V and Pople JA (1998). J Chem Phys 109: 7764
Curtiss LA, Redfern PC, Rassolov V, Kedziora G and Pople JA (2001). J Chem Phys 114: 9287
Martin JML and de Oliveira G (1999). J Chem Phys 111: 1843
Petersson GA, Tensfeldt TG and Montgomery JA (1991). J Chem Phys 94: 6091
Montgomery JA Jr, Frisch MJ, Ochterski J and Petersson GA (1999). J Chem Phys 110: 2822
DeYonker NJ, Grimes T, Yockel S, Dinescu A, Mintz B, Cundari TR and Wilson AK (2006). J Chem Phys 125: 104111
DeYonker NJ, Cundari TR and Wilson AK (2006). J Chem Phys 124: 114104
Amos RD, Bernhardsson A, Berning A, Celani P, Cooper DL, Deegan MJO, Dobbyn AJ, Eckert F, Hampel C, Hetzer G, Knowles PJ, Korona T, Lindh R, Lloyd AW, McNicholas SJ, Manby FR, Meyer W, Mura ME, Nicklass A, Palmieri P, Pitzer R, Rauhut G, Schütz M, Schumann U, Stoll H, Stone AJ, Tarroni R, Thorsteinsson T, Werner H-J (2002) MOLPRO 2002:6
Purvis GDI and Bartlett RJ (1982). J Chem Phys 76: 1910
Raghavachari K, Trucks GW, Pople JA and Head-Gordon M (1989). Chem Phys Lett 157: 479
Martin JML (1999). Chem Phys Lett 310: 271
Yockel S and Wilson AK (2006). Chem Phys Lett 429: 645
Ho DS, DeYonker NJ, Wilson AK and Cundari TR (2006). J Phys Chem A 110: 9767
Huber K, Herzberg G (1979) Molecular spectra and molecular structure, vol 4. Van Nostrand Reinhold, New York
Sirvetz MH (1951). J Chem Phys 19: 938
Dailey BP, Golden S and Wilson EB (1947). Phys Rev 72: 871
Crable GF and Smith WV (1951). J Chem Phys 19: 502
Ortigoso J, Escribano R and Maki AG (1989). J Mol Spectrosc 138: 602
Lias S, Bartmess JE, Liebman JF, Holmes JL, Levin RD, Mallard WG (1988) J Phys Chem Ref Data 17:Suppl 1
Alexeev Y, Windus TL, Zhan G-g and Dixon DA (2005). Int J Quantum Chem 102: 775