Kirk A Peterson

发表

The Molpro quantum chemistry package.

Guntram Rauhut, Daniel Kats, Frederick R Manby, 2020, The Journal of chemical physics.

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures.

David Feller, David A Dixon, Kirk A Peterson, 2008, The Journal of chemical physics.

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

David Feller, Kirk A Peterson, K. Peterson, 2013, The Journal of chemical physics.

Probing the limits of accuracy in electronic structure calculations: is theory capable of results uniformly better than "chemical accuracy"?

David Feller, Kirk A Peterson, K. Peterson, 2007, The Journal of chemical physics.

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn.

Kirk A Peterson, K. Peterson, Nikolai B Balabanov, 2005, The Journal of chemical physics.

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core-valence basis sets for Li, Be, Na, and Mg.

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, Physical chemistry chemical physics : PCCP.

Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.

Hans-Joachim Werner, Kirk A Peterson, H. Werner, 2008, The Journal of chemical physics.

Third row transition metal hexafluorides, extraordinary oxidizers, and Lewis acids: electron affinities, fluoride affinities, and heats of formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6.

David A Dixon, Kirk A Peterson, Shenggang Li, 2010, Inorganic chemistry.

Optimized auxiliary basis sets for explicitly correlated methods.

Kirk A Peterson, K. Peterson, Kazim E Yousaf, 2008, The Journal of chemical physics.

H+H2 thermal reaction: a convergence of theory and experiment.

Donald G Truhlar, B. C. Garrett, Kirk A Peterson, 2003, Physical review letters.

Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.

Kirk A Peterson, K. Peterson, Rulin Feng, 2017, The Journal of chemical physics.

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar.

J Grant Hill, Kirk A Peterson, K. Peterson, 2010, The Journal of chemical physics.

Molecular core-valence correlation effects involving the post-d elements Ga-Rn: benchmarks and new pseudopotential-based correlation consistent basis sets.

Kirk A Peterson, K. Peterson, Kazim E Yousaf, 2010, The Journal of chemical physics.

Accurate ab initio ro-vibronic spectroscopy of the X̃2Π CCN radical using explicitly correlated methods.

Kirk A Peterson, A. Mitrushchenkov, K. Peterson, 2011, The Journal of chemical physics.

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.

Hans-Joachim Werner, Gerald Knizia, J Grant Hill, 2009, The Journal of chemical physics.

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies.

David Feller, J Grant Hill, Kirk A Peterson, 2011, The Journal of chemical physics.

Quantitative computational thermochemistry of transition metal species.

Angela K. Wilson, Gideon Steyl, Angela K Wilson, 2007, The journal of physical chemistry. A.

The nature of halogen...halogen synthons: crystallographic and theoretical studies.

Brendan Twamley, Kirk A Peterson, B. Twamley, 2006, Chemistry.

Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn.

J Grant Hill, Kirk A Peterson, K. Peterson, 2014, The Journal of chemical physics.

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K-Fr) and alkaline earth (Ca-Ra) elements.

J Grant Hill, Kirk A Peterson, K. Peterson, 2017, The Journal of chemical physics.

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt.

Michael Dolg, Hermann Stoll, Kirk A Peterson, 2009, The Journal of chemical physics.

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons.

David Feller, J Grant Hill, Kirk A Peterson, 2010, The Journal of chemical physics.

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.

Michael Dolg, Hermann Stoll, Kirk A Peterson, 2007, The Journal of chemical physics.

Accurate thermochemistry for transition metal oxide clusters.

David A Dixon, Kirk A Peterson, Shenggang Li, 2009, The journal of physical chemistry. A.