Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Molpro: a general‐purpose quantum chemistry program package
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 …
chemical program. The original focus was on high‐accuracy wave function calculations for …
The Molpro quantum chemistry package
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 …
history. It was originally focused on accurate wavefunction calculations for small molecules …
Semistochastic heat-bath configuration interaction method: Selected configuration interaction with semistochastic perturbation theory
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes,
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …
Tubman, Umrigar, J. Chem. Theory Comput. 2016, 12, 3674], by introducing a …
Single-photon emitters in hexagonal boron nitride: a review of progress
A Sajid, MJ Ford, JR Reimers - Reports on Progress in Physics, 2020 - iopscience.iop.org
This report summarizes progress made in understanding properties such as zero-phonon-
line energies, emission and absorption polarizations, electron–phonon couplings, strain …
line energies, emission and absorption polarizations, electron–phonon couplings, strain …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
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 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
[HTML][HTML] Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
[J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state …
Defect states in hexagonal boron nitride: Assignments of observed properties and prediction of properties relevant to quantum computation
A Sajid, JR Reimers, MJ Ford - Physical Review B, 2018 - APS
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 …
CN, VNO 2 B, VNNB, VNCB, VBCN, VBCNS i N, and VNCBS i B, are predicted using density …
[HTML][HTML] Perspective: Multireference coupled cluster theories of dynamical electron correlation
FA Evangelista - The Journal of Chemical Physics, 2018 - pubs.aip.org
Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …
electron correlation effects continues to remain a fundamental theoretical challenge. This …
Multireference character for 3d transition-metal-containing molecules
Coupled cluster and configuration interaction diagnostics have been examined in order to
assess the reliability of single reference quantum methods for a series of 3d transition metal …
assess the reliability of single reference quantum methods for a series of 3d transition metal …