[HTML][HTML] The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …
an innovative new method in quantum chemistry relying on a theoretical framework very …
Molpro: a general‐purpose quantum chemistry program package
HJ Werner, PJ Knowles, G Knizia… - Wiley …, 2012 - Wiley Online Library
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 …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
C Riplinger, F Neese - The Journal of chemical physics, 2013 - pubs.aip.org
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 …
Frozen-density embedding strategy for multilevel simulations of electronic structure
Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …
quantum-mechanical level of description. Approximated methods to solve the electronic …
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 …
A simple, exact density-functional-theory embedding scheme
Density functional theory (DFT) provides a formally exact framework for quantum
embedding. The appearance of nonadditive kinetic energy contributions in this context …
embedding. The appearance of nonadditive kinetic energy contributions in this context …
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 …
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 …
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 …