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L. Thøgersen, J. Olsen / Chemical Physics Letters 393 (2004) 36–43 43 basis are determined as 3.5 and 4.1 kJ/mol, respectively, indicating that a reliable estimate of quadruple contributions may be obtained using rather small basis sets. The FCI vertical electron affinity is obtained in the aug 0 -cc-pVDZ basis as 0.12962 E h . Due to extensive cancellations of errors, the FCI affinity is accurately calculated at the CCSD and CCSDT levels with a contribution from quadruple and higher excitations of 0.00014 E h . The CC hierarchy approaches the FCI affinity from above, as the deviations for the anion are slightly smaller than for the radical. Acknowledgements The work has been supported by the Danish Research Council (Grant No. 9901973). The calculations were carried out at the centre for supercomputing at University of Aarhus (CSCAA). The support from the Danish Centre for Supercomputing (DCSC) is gratefully acknowledged. References [1] F. Pawlowski, P. Jørgensen, J. Olsen, F. Hegelund, T. Helgaker, J. Gauss, K.L. Bak, J.F. Stanton, J. Chem. Phys. 116 (2002) 6482. [2] D. Feller, J.A. Sordo, J. Chem. Phys. 113 (2000) 485. [3] T. Helgaker, W. Klopper, A. Halkier, K.L. Bak, P. Jørgensen, J. Olsen, in: J. Cioslowski, (Ed.), Understanding Chemical Reactivity, vol. 22, Kluwer, Dordrecht, p. 1, 2001. [4] A.D. Boese, M. Oren, O. Atasoylu, J.M.L. Martin, M. Kallay, J. Gauss, J. Chem. Phys. 120 (2004) 4129. [5] T.H. Dunning Jr., J. Chem. Phys. 90 (1989) 1007. [6] R.J. Bartlett, in: D.R. Yarkony (Ed.), Modern Electronic Structure Theory, Part I, 1047, World Scientific, Singapore, 1995. [7] J. Paldus, X. Li, Adv. Chem. Phys. 110 (1999) 1. [8] T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic-Structure Theory, Wiley, 2000. [9] K. Raghavachari, G.W. Trucks, J.A. Pople, M. Head-Gordon, Chem. Phys. Lett. 157 (1989) 479. [10] G.D. Purvis, R.J. Bartlett, J. Chem. Phys. 76 (1982) 1910. [11] K.L. Bak, P. Jorgensen, J. Olsen, T. Helgaker, W. Klopper, J. Chem. Phys. 112 (2000) 9229. [12] T.A. Ruden, T.U. Helgaker, P. Jørgensen, J. Olsen, Chem. Phys. Lett. 371 (2003) 62. [13] P.G. Szalay, J. Gauss, J. Chem. Phys. 107 (1997) 9028. [14] E.F.C. Byrd, D. Sherrill, M. Head-Gordon, J. Phys. Chem. A. 105 (2001) 9736. [15] S.R. Gwaltney, M. Head-Gordon, J. Chem. Phys. 115 (2001) 2014. [16] J. Olsen, P. Jørgensen, H. Koch, A. Balkova, R.J. Bartlett, J. Chem. Phys. 104 (1996) 8007. [17] H. Larsen, J. Olsen, P. Jørgensen, O. Christiansen, J. Chem. Phys. 113 (2000) 6677. [18] P.G. Szalay, L.S. Thøgersen, J. Olsen, M. Kallay, J. Gauss, J. Phys. Chem. A. 105 (2004) 3030. [19] J. Olsen, J. Chem. Phys. 113 (2000) 7140. [20] M. Kallay, P.R. Surjan, J. Chem. Phys. 113 (2000) 1359. [21] M. Kallay, P.R. Surjan, J. Chem. Phys. 115 (2001) 2945. [22] S. Hirata, R.J. Bartlett, Chem. Phys. Lett. 321 (2000) 216. [23] J.W. Krogh, J. Olsen, Chem. Phys. Lett. 344 (2001) 578. [24] LUCIA, a general CI and CC code written by J. Olsen, University of Aarhus with contributions from H. Larsen, M. F€ulscher. [25] J. Olsen, B.O. Roos, P. Jørgensen, H.J.Aa. Jensen, J. Chem. Phys. 89 (1988) 2185. [26] J. Olsen, unpublished. [27] T. Helgaker et al DALTON, an ab initio electronic structure program, Release 1.2. see http://www.kjemi.uio.no/software/dalton/dalton.html, 2001. [28] X. Li, J. Paldus, J. Chem. Phys. 101 (1994) 8812. [29] R.A. Kendall, T.H. Dunning, R.J. Harrison, J. Chem. Phys. 96 (1992) 6796. [30] K.P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure V. Constants of Diatomic Molecules, Van Nostrand Reinhold, New York, 1979. [31] W. Kutzelnigg, Theoret. Chim. Acta. 80 (1991) 349. [32] S.A. Kucharski, J.D. Watts, R.J. Bartlett, Chem. Phys. Lett. 302 (1999) 295. [33] P. Neogrady, M. Medved, I. Cernusak, M. Urban, Mol. Phys. 100 (2002) 541. [34] J.A. Sordo, J. Chem. Phys. 114 (2001) 1974.
Part 3 Equilibrium Geometry of the Ethynyl (CCH) Radical, P. G. Szalay, L. Thøgersen, J. Olsen, M. Kállay and J. Gauss, J. Phys. Chem. A 108, 3030 (2004).
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PhD Thesis Optimization of Densitie
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List of Publications This thesis in
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Part 1 Improving Self-consistent Fi
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