Explicitly correlated local coupled‐cluster methods using pair natural orbitals
Q Ma, HJ Werner - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …
Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems
Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …
formulation, implementation, and application to nano and biomolecular systems are …
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 …
Exploring the accuracy limits of local pair natural orbital coupled-cluster theory
DG Liakos, M Sparta, MK Kesharwani… - Journal of chemical …, 2015 - ACS Publications
The domain based local pair natural orbital coupled cluster method with single-, double-,
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …
and perturbative triple excitations (DLPNO–CCSD (T)) is an efficient quantum chemical …
An efficient linear-scaling CCSD (T) method based on local natural orbitals
An efficient linear-scaling CCSD(T) method based on local natural orbitals | The Journal of
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …
Transferable multilevel attention neural network for accurate prediction of quantum chemistry properties via multitask learning
The development of efficient models for predicting specific properties through machine
learning is of great importance for the innovation of chemistry and material science …
learning is of great importance for the innovation of chemistry and material science …
An efficient local coupled cluster method for accurate thermochemistry of large systems
HJ Werner, M Schütz - The Journal of chemical physics, 2011 - pubs.aip.org
An efficient local coupled cluster method with single and double excitation operators and
perturbative treatment of triple excitations [DF-LCCSD (T)] is described. All required two …
perturbative treatment of triple excitations [DF-LCCSD (T)] is described. All required two …
Scalable electron correlation methods. 3. Efficient and accurate parallel local coupled cluster with pair natural orbitals (PNO-LCCSD)
A well-parallelized local singles and doubles coupled-cluster (LCCSD) method using pair
natural virtual orbitals (PNOs) is presented. The PNOs are constructed using large domains …
natural virtual orbitals (PNOs) is presented. The PNOs are constructed using large domains …
Optimization of the linear-scaling local natural orbital CCSD (T) method: Improved algorithm and benchmark applications
An optimized implementation of the local natural orbital (LNO) coupled-cluster (CC) with
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …
Single‐reference coupled cluster methods for computing excitation energies in large molecules: the efficiency and accuracy of approximations
R Izsák - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …
cluster (CC) energies including excitations up to a perturbative triples correction for …