Fragmentation methods: A route to accurate calculations on large systems
MS Gordon, DG Fedorov, SR Pruitt… - Chemical …, 2012 - ACS Publications
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …
on larger and larger molecules and molecular systems, as well as condensed phase …
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 …
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 …
Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems
W Li, Z Ni, S Li - Molecular Physics, 2016 - Taylor & Francis
Our recent developments on cluster-in-molecule (CIM) local correlation method are
reviewed in this paper. In the CIM method, the correlation energy of a large system can be …
reviewed in this paper. In the CIM method, the correlation energy of a large system can be …
The orbital-specific-virtual local coupled cluster singles and doubles method
The orbital-specific-virtual local coupled cluster singles and doubles method | 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 …
Local correlation calculations using standard and renormalized coupled-cluster approaches
W Li, P Piecuch, JR Gour, S Li - The Journal of chemical physics, 2009 - pubs.aip.org
The linear scaling local correlation approach, termed “cluster-in-molecule”(CIM), is extended
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
Predicting organic crystal lattice energies with chemical accuracy
A fast, fragment-based hybrid many-body interaction model is used to optimize the structures
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
of five small-molecule organic crystals (with fixed experimental lattice parameters) and …
Incremental full configuration interaction
PM Zimmerman - The Journal of Chemical Physics, 2017 - pubs.aip.org
The incremental expansion provides a polynomial scaling method for computing electronic
correlation energies. This article details a new algorithm and implementation for the …
correlation energies. This article details a new algorithm and implementation for the …
Accurate molecular crystal lattice energies from a fragment QM/MM approach with on-the-fly ab initio force field parametrization
We combine quantum and classical mechanics in a fragment-based many-body interaction
model to predict organic molecular crystal lattice energies. Individual molecules in the …
model to predict organic molecular crystal lattice energies. Individual molecules in the …