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Basis set convergence of the coupled-cluster correction, MP2CCSD(T): Best practices for benchmarking noncovalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases J. Chem. Phys. 135, 194102 (2011) The electronic spectrum of the previously unknown HAsO transient molecule J. Chem. Phys. 135, 184308 (2011) Accurate ab initio ro-vibronic spectroscopy of the 2 CCN radical using explicitly correlated methods J. Chem. Phys. 135, 144309 (2011) Ab initio investigation of titanium hydroxide isomers and their cations, TiOH0, + and HTiO0, + J. Chem. Phys. 135, 144111 (2011) Additional information on J. Chem. Phys. In this work we present the results for hyperpolarizabilities of the methanol molecule including vibrational corrections and electron correlation effects at the CCSD level. Comparisons to random phase approximation results previously reported show that the electron correlation is in general important for both electronic contribution and vibrational corrections. The role played by the anharmonicities on the calculations of the vibrational corrections has also been analyzed and the obtained results indicate that the anharmonic terms are important for the dc-Pockels and dc-Kerr effects. For the other nonlinear optical properties studied the double-harmonic approximation is found to be suitable. Comparison to available experimental result in gas phase for the dc-second harmonic generation second hyperpolarizability shows a very good agreement with the electronic contribution calculated here while our total value is 14% larger than the experimental value.

We report calculations of differential and integral cross sections for positron scattering by noble gas and alkaline-earth atoms within the same methodology. The scattering potentials are constructed by scaling adiabatic potentials so that their minima coincide with the covalent radii of the target atoms. Elastic differential and integral cross sections are calculated for Ne, Ar, Be, and Mg, and the results are very close to experimental and best theoretical data. Particularly, elastic differential cross sections for Be and Mg at low energies are reported.

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