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Basis set convergence of post-CCSD contributions to molecular atomization energies
Amir Karton, Peter R. Taylor, Jan M. L. Martin
Basis set convergence of correlation effects on molecular atomization energies beyond the CCSD (coupled cluster with singles and doubles) approximation has been studied near the on…
The lowest singlet-triplet excitation energy of BN: a converged coupled cluster perspective
Amir Karton, Jan M. L. Martin
The notoriously small excitation energy of the BN diatomic has been calculated using high-order coupled cluster methods. Convergence has been established in both th…
W4 theory for computational thermochemistry: in pursuit of confident sub-kJ/mol predictions
Amir Karton, Elena Rabinovich, Jan M. L. Martin +1
In an attempt to improve on our earlier W3 theory [J. Chem. Phys. {\bf 120}, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected…
W1 and W2 Theories, and Their Variants: Thermochemistry in the kJ/mol Accuracy Range
Jan M. L. Martin, S. Parthiban
In this 2nd chapter of the book Quantum Mechanical Prediction of Thermochemical Data" (ed. Jerzy Cioslowski, Kluwer, 2001; ISBN 0-7923-7077-5), we review the nonempirical computati…
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
Amir Karton, Jan M. L. Martin
We demonstrate that a minor modification of the extrapolation proposed by Jensen [(2005): Theor Chem Acc 113:267] yields very reliable estimates of the Hartree-Fock limit in conjun…
Heats of formation of perchloric acid, HClO, and perchloric anhydride, ClO. Probing the limits of W1 and W2 theory
Jan M. L. Martin
The heats of formation of HClO and ClO have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly s…