MP2[V]--A Simple Approximation to Second-Order Møller-Plesset Perturbation Theory.

Distributed memory parallel implementation of energies and gradients for second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation.

We present a parallel implementation of second-order Møller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel imple...

Second-order Moller-Plesset perturbation (MP2) theory at finite temperature: relation with Surjan's density matrix MP2 and its application to linear-scaling divide-and-conquer method

Dispersion-corrected Møller-Plesset second-order perturbation theory.

We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to its long-range behavior. The dispersion-corrected MP2 (MP2 + Delta vdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster t...

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...

Communication: A new approach to dual-basis second-order Møller-Plesset calculations.

We describe a hierarchy of approximations (MP2[x]) that allow one to estimate second-order Møller-Plesset (MP2) energies in a large basis set from small-basis calculations. The most cost-effective approximation, MP2[K], is significantly cheaper than full MP2 but numerical tests on small atoms and molecules indicate that it is nonetheless accurate. We conclude that MP2[K] is an attractive level ...