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Kirk A Peterson
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Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16 …
KA Peterson, D Figgen, E Goll, H Stoll, M Dolg
The Journal of chemical physics 119 (21), 11113-11123, 2003
22432003
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
KA Peterson, DE Woon, TH Dunning Jr
The Journal of chemical physics 100 (10), 7410-7415, 1994
19971994
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
KA Peterson, TH Dunning Jr
The Journal of chemical physics 117 (23), 10548-10560, 2002
19002002
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
C Hampel, KA Peterson, HJ Werner
Chemical physics letters 190 (1-2), 1-12, 1992
18091992
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
TH Dunning Jr, KA Peterson, AK Wilson
The Journal of Chemical Physics 114 (21), 9244-9253, 2001
17292001
Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton
AK Wilson, DE Woon, KA Peterson, TH Dunning Jr
The Journal of chemical physics 110 (16), 7667-7676, 1999
15571999
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
NB Balabanov, KA Peterson
The Journal of chemical physics 123 (6), 2005
14622005
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
KA Peterson, TB Adler, HJ Werner
The Journal of chemical physics 128 (8), 2008
12922008
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
KA Peterson, C Puzzarini
Theoretical Chemistry Accounts 114, 283-296, 2005
12072005
Systematically convergent basis sets with relativistic pseudopotentials. I. Correlation consistent basis sets for the post-d group 13–15 elements
KA Peterson
The Journal of chemical physics 119 (21), 11099-11112, 2003
10192003
Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
KA Peterson, D Figgen, M Dolg, H Stoll
The Journal of chemical physics 126 (12), 2007
9582007
On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions
KA Peterson, BC Shepler, D Figgen, H Stoll
The Journal of Physical Chemistry A 110 (51), 13877-13883, 2006
8792006
Quantum chemistry
JP Lowe, K Peterson
Elsevier, 2011
7632011
The Molpro quantum chemistry package
HJ Werner, PJ Knowles, FR Manby, JA Black, K Doll, A Heßelmann, ...
The Journal of chemical physics 152 (14), 2020
7582020
Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
D Figgen, KA Peterson, M Dolg, H Stoll
The Journal of chemical physics 130 (16), 2009
7222009
Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg
BP Prascher, DE Woon, KA Peterson, TH Dunning, AK Wilson
Theoretical Chemistry Accounts 128, 69-82, 2011
6612011
Optimized auxiliary basis sets for explicitly correlated methods
KE Yousaf, KA Peterson
The Journal of chemical physics 129 (18), 2008
5362008
On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl
B Ruscic, AF Wagner, LB Harding, RL Asher, D Feller, DA Dixon, ...
The Journal of Physical Chemistry A 106 (11), 2727-2747, 2002
5302002
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
KA Peterson, D Feller, DA Dixon
Theoretical Chemistry Accounts 131, 1-20, 2012
4782012
The nature of halogen⋅⋅⋅ halogen synthons: Crystallographic and theoretical studies
FF Awwadi, RD Willett, KA Peterson, B Twamley
Chemistry–A European Journal 12 (35), 8952-8960, 2006
4742006
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Articles 1–20