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- Kestutis Aidas, Celestino Angeli, Keld L Bak, Vebjørn Bakken, Radovan Bast, Linus Boman +78 others
- 2014

A detailed description of the explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12) method, as implemented in the TURBOMOLE program package, is presented. The TURBOMOLE implementation makes use of density fitting, which greatly reduces the prefactor for integral evaluation. Methods are available for the treatment of ground states… (More)

- Dror M. Bittner, Daniel P. Zaleski, David P. Tew, Nicholas R. Walker, Anthony C. Legon
- Angewandte Chemie (International ed. in English)
- 2016

Carbenes of platinum and palladium, PtC3 and PdC3 , were generated in the gas phase through laser vaporization of a metal target in the presence of a low concentration of a hydrocarbon precursor undergoing supersonic expansion. Rotational spectroscopy and ab initio calculations confirm that both molecules are linear. The geometry of PtC3 was accurately… (More)

- Daniel P. Zaleski, David P. Tew, Nicholas R. Walker, Anthony C. Legon
- The journal of physical chemistry. A
- 2015

The new linear molecule Ag-C≡C-Cl has been detected and fully characterized by means of rotational spectroscopy. It was synthesized by laser ablation of a silver rod in the presence of a gaseous sample containing a low concentration of CCl4 in argon, cooled to a rotational temperature approaching ∼1-3 K through supersonic expansion, and analyzed by… (More)

The physical interactions among electrons and nuclei, responsible for the chemistry of atoms and molecules, is well described by quantum mechanics and chemistry is therefore fully described by the solutions of the Schrödinger equation. In all but the simplest systems we must be content with approximate solutions, the principal difficulty being the treatment… (More)

- Miriam Heckert, Mihály Kállay, David P Tew, Wim Klopper, Jürgen Gauss
- The Journal of chemical physics
- 2006

To reduce remaining basis-set errors in the determination of molecular equilibrium geometries, a basis-set extrapolation (BSE) scheme is suggested for the forces used in geometry optimizations. The proposed BSE scheme is based on separating the Hartree-Fock and electron-correlation contributions and uses expressions obtained by straightforward… (More)

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