Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …

Abstract Molpro (available at http://www. molpro. net) is a general‐purpose quantum
chemical program. The original focus was on high‐accuracy wave function calculations for …

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 …

We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes,
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …

This report summarizes progress made in understanding properties such as zero-phonon-
line energies, emission and absorption polarizations, electron–phonon couplings, strain …

The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

Key properties of nine possible defect sites in hexagonal boron nitride (h-BN), VN, VN− 1,
CN, VNO 2 B, VNNB, VNCB, VBCN, VBCNS i N, and VNCBS i B, are predicted using density …

Quantum technology grown out of quantum information theory, including quantum
communication, quantum computation and quantum sensing, not only provides powerful …

The BDF (Bei**g Density Functional) program package is in the first place a platform for
theoretical and methodological developments, standing out particularly in relativistic …