The environment may significantly affect molecular properties. Thus, it is desirable to
account explicitly for these effects on the wave function and its derivatives, especially when …

The solution of the Poisson equation is a crucial step in electronic structure calculations,
yielding the electrostatic potential—a key component of the quantum mechanical …

The challenge of assigning the absolute stereochemical configuration to a chiral compound
can be overcome via accurate ab initio predictions of optical rotation, a sensitive molecular …

This paper presents the first implementation of a coupling between advanced wavefunction
theories and molecular density functional theory (MDFT). This method enables the modeling …

We present a multiwavelet-based implementation of a quantum/classical polarizable
continuum model. The solvent model uses a diffuse solute–solvent boundary and a position …

A self-consistent state specific (SS) method in the framework of TDDFT is presented to
account for solvent effects on absorption and emission processes for molecules in solution …

Density functional theory (DFT) is often used for simulating extended materials such as
infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations …

We report the theory and the implementation of the linear response function of the coupled
cluster (CC) with the single and double excitations method combined with the polarizable …

Reliable simulations of molecules in condensed phase require the combination of an
accurate quantum mechanical method for the core region, and a realistic model to describe …

We extend our linear-scaling approach for the calculation of Hartree–Fock exchange energy
using localized in situ optimized orbitals [Dziedzic et al., J. Chem. Phys. 139, 214103 (2013)] …