Second-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems.

Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms

The second order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de…ciency of the locally projected self-consistent …eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculat...

Attenuated second-order Møller-Plesset perturbation theory: performance within the aug-cc-pVTZ basis.

Attenuated second-order Møller-Plesset perturbation theory (MP2) within the finite aug-cc-pVTZ (aTZ) basis set is developed for inter- and intra-molecular non-bonded interactions. A single attenuation parameter is optimized on the S66 database of 66 intermolecular interactions, leading to a very large RMS error reduction by a factor of greater than 5 relative to standard MP2/aTZ. Attenuation in...

Møller-Plesset perturbation energies and distances for HeC20 extrapolated to the complete basis set limit

The potential energy surface for the C(20)-He interaction is extrapolated for three representative cuts to the complete basis set limit using second-order Møller-Plesset perturbation calculations with correlation consistent basis sets up to the doubly augmented variety. The results both with and without counterpoise correction show consistency with each other, supporting that extrapolation with...

Auxiliary Basis Sets for Density Fitting Mp2 Calculations: Correlation Consistent Basis Sets for the 5d Elements Hf-pt

Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-PP, ccpwCVnZ-PP, aug-cc-pVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (used in conjunction with pseudopotentials) for the 5d transition metal elements Hf-Pt have been optimized for use in density fitting second-order Møller-Plesset perturbation theory and other correlated ab initio methods. Calculations of the sec...

Primary and secondary basis set superposition error at the SCF and MP2 levels. H3N‐‐Li+ and H2O‐‐Li+