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 …
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 …
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 …
[HTML][HTML] A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …
provides accurate and reliable molecular electronic wave functions and energies for many …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
An efficient and near linear scaling pair natural orbital based local coupled cluster method | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The hitchhiker's guide to Fock space
AI Krylov - Annu. Rev. Phys. Chem., 2008 - annualreviews.org
The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-
structure tool that allows one to describe a variety of multiconfigurational wave functions …
structure tool that allows one to describe a variety of multiconfigurational wave functions …
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
A production level implementation of the closed-shell local quadratic configuration
interaction and coupled cluster methods with single and double excitations (QCISD and …
interaction and coupled cluster methods with single and double excitations (QCISD and …
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Coupled-electron pair approximations (CEPAs) and coupled-pair functionals (CPFs) have
been popular in the 1970s and 1980s and have yielded excellent results for small …
been popular in the 1970s and 1980s and have yielded excellent results for small …
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 …
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods
The ability to accurately compute low-energy excited states of chlorophylls is critically
important for understanding the vital roles they play in light harvesting, energy transfer, and …
important for understanding the vital roles they play in light harvesting, energy transfer, and …