Abstract
Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the coinage metals (Cu, Ag, Au) and group 12 elements (Zn, Cd, Hg). These basis sets are based on recently published small-core relativistic pseudopotentials [Figgen D, Rauhut G, Dolg M, Stoll H (2005) Chem Phys 311:227] and range in size from double- through quintuple-ζ. Series of basis sets designed for valence-only and outer-core electron correlation are presented, as well as these sets augmented by additional diffuse functions for the accurate description of negative ions and weak interactions. Selected benchmark calculations at the coupled cluster level of theory are presented for both atomic and molecular properties. The latter include the calculation of both spectroscopic and thermochemical properties of the homonuclear dimers Cu2, Ag2, and Au2, as well as the van der Waals species Zn2, Cd2, and Hg2. The CBS limit results, including the effects of core-valence correlation and spin-orbit coupling, represent some of the most accurate carried out to date and result in new recommendations for the equilibrium bond lengths of the group 12 dimers. Comparisons are also made to a limited number of all-electron Douglas–Kroll–Hess (DKH) calculations (second and third order) carried out using new correlation consistent basis sets of triple-ζ quality.
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References
Almlöf J, Taylor PR (1987) J Chem Phys 86:4070
Dunning TH, Jr. (1989) J Chem Phys 90:1007–1023
Dunning TH, Jr. (2000) J Phys Chem A 104:9062–9080
Feller D, Peterson KA, de Jong WA, Dixon DA (2003) J Chem Phys 118:3510–3522
Balabanov NB, Peterson KA (2003) J Phys Chem A 107:7465–7470
Boese AD, Oren M, Atasoylu O, Martin JML (2004) J Chem Phys 120:4129–4141
Schuurman MS, Muir SR, Allen WD, Schaefer HF, III (2004) J Chem Phys 120:11586–11599
Peterson KA (2003) J Chem Phys 119:11099–11112
Peterson KA, Figgen D, Goll E, Stoll H, Dolg M (2003) J Chem Phys 119:11113–11123
Bauschlicher CW, Jr. (1999) Theor Chem Acc 103:141–145
Ricca A, Bauschlicher CW, Jr. (2001) Theor Chem Acc 106:314–318
Balabanov NB, Peterson KA J Chem Phys (in press)
Osanai Y, Sekiya M, Noro T, Koga T (2003) Mol Phys 101:65–71
Dyall KG (2004) Theor Chem Acc 112:403–409
Dobbs KD, Hehre WJ (1987) J Comp Chem 8:880–893
Walch SP, Bauschlicher CW, Jr., Nelin CJ (1983) J Chem Phys 79:3600–3602
Kellö V, Sadlej AJ (1996) Theor Chim Acta 94:93–104
Hay PJ, Wadt WR (1985) J Chem Phys 82:270–283
Hay PJ, Wadt WR (1985) J Chem Phys 82:299–310
LaJohn LA, Christiansen PA, Ross RB, Atashroo T, Ermler WC (1987) J Chem Phys 87:2812–2824
Stevens WJ, Krauss M, Basch H, Jasien PG (1992) Can J Chem 70:612–630
Ross RB, Powers JM, Atashroo T, Ermler WC, LaJohn LA, Christiansen PA (1990) J Chem Phys 93:6654–6670
Andrae D, Häussermann U, Dolg M, Stoll H, Preuss H (1990) Theor Chim Acta 77:123–141
Metz B, Schweizer M, Stoll H, Dolg M, Liu W (2000) Theor Chem Acc 104:22–28
Metz B, Stoll H, Dolg M (2000) J Chem Phys 113:2563–2569
Figgen D, Rauhut G, Dolg M, Stoll H (2005) Chem Phys 311:227–244
Tsuchiya T, Abe M, Nakajima T, Hirao K (2001) J Chem Phys 115:4463–4472
Nakajima T, Hirao K (2002) J Chem Phys 116:8270–8275
Douglas M, Kroll NM (1974) Ann Phys (New York) 82:89–155
Jansen G, Hess BA (1989) Phys Rev A 39:6016–6017
Peterson KA (2005) In: Wilson AK, Peterson KA (eds) Recent advances in electron correlation methodology. ACS
Häussermann U, Dolg M, Stoll H, Preuss H, Schwerdtfeger P, Pitzer RM (1993) Mol Phys 78:1211–1224
Peterson KA, Figgen D, Stoll H, Dolg M (to be published)
Press WH, Teukolsky SA, Vetterling WT, Flannery BP (1992) Numerical recipies in FORTRAN: the art of scientific computing, 2nd edn. Cambridge University Press, Cambridge
MOLPRO, a package of ab initio programs designed by Werner H-J, Knowles PJ, version 2002.6, 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)
Blaudeau J-P, Brozell SR, Matsika S, Zhang Z, Pitzer RM (2000) Int J Quantum Chem 77:516–520
Christiansen PA (2000) J Chem Phys 112:10070–10074
Ruedenberg K, Raffenetti RC, Bardo RD (1973) ``Energy, structure and reactivity, Proceedings of the 1972 Boulder conference on theoretical chemistry'', Wiley, New York
Feller DF, Ruedenberg K (1979) Theor Chim Acta 52:231–251
Martin JML, Sundermann A (2001) J Chem Phys 114:3408–3420
Dolg M, Wedig U, Stoll H, Preuss H (1987) J Chem Phys 86:866–872
Peterson KA, Dunning TH, Jr. (2002) J Chem Phys 117:10548–10560
Petersson GA, Zhong S, Montgomery JA, Jr., Frisch MJ (2003) J Chem Phys 118:1101–1109
Partridge H, Faegri K, Jr. (1992) Theor Chim Acta 82:207–212
Raghavachari K, Trucks GW, Pople JA, Head-Gordon M (1989) Chem Phys Lett 157:479–483
Hampel C, Peterson KA, Werner H-J (1992) Chem Phys Lett 190:1–12
Rittby M, Bartlett RJ (1988) J Phys Chem 92:3033–3036
Scuseria GE (1991) Chem Phys Lett 176:27–35
Knowles PJ, Hampel C, Werner H-J (1994) J Chem Phys 99:5219–5227
Knowles PJ, Hampel C, Werner H-J (2000) J Chem Phys 112:3106–3107
Dunham JL (1932) Phys Rev 41:721
Boys SF, Bernardi F (1970) Mol Phys 19:553
Woon DE, Dunning TH, Jr. (1994) J Chem Phys 100:2975
COLUMBUS, an ab initio electronic structure program, release 5.8 (2001); Lischka H, Shepard R, Shavitt I, Pitzer RM, Dallos M, Müller Th, Szalay PG, Brown FB, Ahlrichs R, Böhm HJ, Chang A, Comeau DC, Gdanitz R, Dachsel H, Ehrhardt C, Ernzerhof M, Höchtl P, Irle S, Kedziora G, Kovar T, Parasuk V, Pepper MJM, Scharf P, Schiffer H, Schindler M, Schüler M, Seth M, Stahlberg EA, Zhao J-G, Yabushita S, Zhang Z (2001)
Yabushita S, Zhang Z, Pitzer RM (1999) J Phys Chem A 103:5791–5800
Nakajima T, Hirao K (2000) J Chem Phys 113:7786–7789
Nakajima T, Hirao K (2003) J Chem Phys 119:4105–4111
Yanai T, Iikura H, Nakajima T, Ishikawa Y, Hirao K (2001) J Chem Phys 115:8267–8273
UTChem [2004 β]: Yanai T, Kamiya M, Kawashima Y, Nakajima T, Nakano H, Nakao Y, Sekino H, Paulovic J, Tsuneda T, Yanagisawa S, Hirao K (2004)
Helgaker T, Klopper W, Koch H, Noga J (1997) J Chem Phys 106:9639–9645
Halkier A, Helgaker T, JØrgensen P, Klopper W, Koch H, Olsen J, Wilson AK (1998) Chem Phys Lett 286:243–252
Peterson KA, Woon DE, Dunning TH, Jr. (1994) J Chem Phys 100:7410–7415
Dixon DA, de Jong WA, Peterson KA, McMahon TB (2005) J Phys Chem A 109:4073–4080
Hess BA, Kaldor U (2000) J Chem Phys 112:1809–1813
Fleig T, Visscher L (2005) Chem Phys 311:113–120
Ran Q, Schmude RWJ, Gingerich KA, Wilhite DW, Kingcade JEJ (1993) J Phys Chem 97:8535–8540
van Lenthe E, Snijders JG, Baerends EJ (1996) J Chem Phys 105:6505
Lee H-S, Han Y-K, Kim MC, Bae C, Lee YS (1998) Chem Phys Lett 293:97–102
Shepler BC, Peterson KA (2003) J Phys Chem A 107:1783–1787
Balabanov NB, Peterson KA (2003) J Chem Phys 119:12271–12278
Puzzarini C, Peterson KA (2005) Chem Phys 311:177–186
Yu M, Dolg M (1997) Chem Phys Lett 273:329–336
Czajkowski MA, Koperski J (1999) Spectrochim Acta A 55:2221–2229
Ceccherini S, Moraldi M (2001) Chem Phys Lett 337:386–390
Ellingsen K, Saue T, Pouchan C, Gropen O (2005) Chem Phys 311:35–44
Zehnacker A, Duval MC, Jouvet C, C. L-D, Solgadi D, Soep B, D`Azy OB (1987) J Chem Phys 86:6565–6566
van Zee RD, Blankkespoor SC, Zwier TS (1988) J Chem Phys 88:4650–4654
Koperski J, Atkinson JB, Krause L (1994) Chem Phys Lett 219:161–168
Koperski J, Atkinson JB, Krause L (1994) Can J Phys 72:1070–1077
Koperski J, Atkinson JB, Krause L (1997) J Mol Spectrosc 184:300–308
Schwerdtfeger P, Wesendrup R, Moyano GE, Sadlej AJ, Greif J, Hensel F (2001) J Chem Phys 115:7401–7412
Schwerdtfeger P, Li J, Pyykkö P (1994) Theor Chim Acta 87:313–320
Munro LJ, Johnson JK, Jordan KD (2001) J Chem Phys 114:5545–5551
Dolg M, Flad H-J (1996) J Phys Chem 100:6147–6151
Wesendrup R, Kloo L, Schwerdtfeger P (2000) Int J Mass Spectrom 201:17–21
Kunz CF, Hättig C, Hess BA (1996) Mol Phys 89:139–156
Feller D, http://www.emsl.pnl.gov/forms/basisform.html.
Moore CE (1971) Atomic energy levels, NSRDS-NBS 35, Office of Standard Reference Data, National Bureau of Standards, Washington, DC
Andersen T, Haugen HK, Hotop H (1999) J Phys Chem Ref Data 28:1511–1533
Loock H-P, Beaty LM, Simard B (1999) Phys Rev A 59:873–875
Ram RS, Jarman CN, Bernath PF (1992) J Mol Spectrosc 156:468–486
Rohlfing EA, Valentini JJ (1986) J Chem Phys 84:6560–6566
Kraemer H-G, Beutel V, Weyers K, Demtroeder W (1992) Chem Phys Lett 193:331–334
Huber KP, Herzberg G (1979) Molecular spectra and molecular structure IV. Constants of Diatomic molecules, Van Nostrand, Princeton, USA
Simard B, Hackett PA (1994) J Mol Spectrosc 168:310–318
James AM, Kowalczyk P, Simard B, Pinegar JC, Morse MD (1994) J Mol Spectrosc 168:248–257
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Peterson, K., Puzzarini, C. Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements. Theor Chem Acc 114, 283–296 (2005). https://doi.org/10.1007/s00214-005-0681-9
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DOI: https://doi.org/10.1007/s00214-005-0681-9