Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …

Electronic structure methods based on wave functions, or other many-electron quantities
(Greens function, reduced n-particle density matrices), are the most versatile tools in …

In previous publications, it was shown that an efficient local coupled cluster method with
single-and double excitations can be based on the concept of pair natural orbitals (PNOs)[F …

The simple and efficient CCSD (T)-F 12 x approximations (x= a, b) we proposed in a recent
communication [TB Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] …

One of the central challenges of computational molecular investigation is the solution of the
time-independent, nonrelativistic BornÀ Oppenheimer electronic Schrödinger equation. For …

A production level implementation of the closed-shell local quadratic configuration
interaction and coupled cluster methods with single and double excitations (QCISD and …

The performance of several families of basis sets for correlated wave function calculations
on molecules is studied. The widely used correlation-consistent basis set family cc-pVXZ (n …

The fidelity of combustion simulations is strongly dependent on the accuracy of the
underlying thermochemical properties for the core combustion species that arise as …

Auxiliary basis sets for use in explicitly correlated MP2-F12 and CCSD-F12 methods, in
which three-and four-electron integrals are approximated as products of two-electron …

An overview of the approximations in the explicitly correlated local coupled cluster methods
PNO-LCCSD (T)-F12 in Molpro and DLPNO-CCSD (T) F12 in ORCA is given. Options to …