Abstract
Pseudopotential parameter sets for the elements from H to Kr using the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials of Goedecker, Teter, and Hutter (GTH) are presented as optimized for the gradient-corrected exchange-correlation functionals of Becke, Lee, Yang, and Parr (BLYP), Becke and Perdew (BP), and Perdew, Burke, and Ernzerhof (PBE). The accuracy and reliability of the GTH pseudopotentials is shown by calculations for a series of small molecules.
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References
Goedecker S, Teter M, Hutter J (1996) Phys Rev B 54:1703
Hartwigsen C, Goedecker S, Hutter J (1998) Phys Rev B 58:3641
Troullier N, Martins JL (1991) Phys Rev B 43:1993
Obara S, Saika A (1986) J Chem Phys 84:3963
Lippert G, Hutter J, Parrinello M (1997) Mol Phys 92:477
Krack M, Parrinello M In: High performance computing in chemistry, Report of the BMBF project, Grant Number 01IRA17 A-C, edited by Grotendorst J (Jülich FZ, Germany, 2004), vol. 25 of NIC series
VandeVondele J, Krack M, Mohamed F, Parrinello M, Chassaing T, Hutter J (2005) Comput Phys Commun 167:103
Bachelet GB, Schlüter M (1982) Phys Rev B 25:2103
Becke AD (1988) Phys Rev A 38:3098
Lee CT, Yang WT, Parr RG (1988) Phys Rev B 37:785
Miehlich B, Savin A, Stoll H, Preuss H (1989) Chem Phys Lett 157:200
Perdew JP (1986) Phys Rev B 33:8822
Perdew JP, Burke K, Ernzerhof M (1996) Phys Rev Lett 77:3865
The CP2K developers group (2002) http://cp2k.berlios.de
CPMD, Version 3.9.1, copyright IBM Corp. 1990–2004, copyright MPI für Festkörperforschung Stuttgart 1997–2001; http://www.cpmd.org
Huber KP, Herzberg G Constants of diatomic molecules, (data prepared by Gallagher JW, Johnson RD III) in NIST chemistry webBook, NIST standard reference database number 69, edited by Linstrom PJ, Mallard WG, March 2003, National institute of standards and technology, Gaithersburg MD, 20899 (http://webbook.nist.gov)
Graner G, Hirota E, Iijima T, Kuchitsu K, Ramsay DA, Vogt J, Vogt N Structure data of free polyatomic molecules. In: Kuchitsu K (ed) Landolt-Börnstein, New series, Group II: molecules and radicals, vol 25. Springer, Berlin Heidelberg New York
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Jr, Vreven T, Kudin KN, et al, (2003) Gaussian 03, Revision B.03, Gaussian, Inc. Pittsburgh
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Krack, M. Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. Theor Chem Acc 114, 145–152 (2005). https://doi.org/10.1007/s00214-005-0655-y
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DOI: https://doi.org/10.1007/s00214-005-0655-y