Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …

In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …

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 …

Convergence to the complete basis set (CBS) limit is analyzed for the problem of spin-state
energetics in mononuclear first-row transition metal (TM) complexes by taking under scrutiny …

The accurate and systematically improvable frozen natural orbital (FNO) and natural
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …

Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …

The elements of the p-block of the periodic table are of high interest in various chemical and
technical applications like frustrated Lewis-pairs (FLP) or opto-electronics. However, high …

The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with
single-, double-, and perturbative triple excitations [LNO-CCSD (T)] method is presented for …

Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …