[HTML][HTML] Recent developments in the PySCF program package
P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …
principles simulations of molecules and solids as well as accelerates the development of …
PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …
structure platform designed from the ground up to emphasize code simplicity, so as to …
A fifth-order perturbation comparison of electron correlation theories
K Raghavachari, GW Trucks, JA Pople… - Chemical Physics …, 1989 - Elsevier
Electron correlation theories such as configuration interaction (CI), coupled-cluster theory
(CC), and quadratic configuration interaction (QCI) are assessed by means of a Møller …
(CC), and quadratic configuration interaction (QCI) are assessed by means of a Møller …
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 …
Coupled cluster theory for high spin, open shell reference wave functions
PJ Knowles, C Hampel, HJ Werner - The Journal of chemical physics, 1993 - pubs.aip.org
The coupled cluster method restricted to single and double excitations (CCSD) is
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …
considered for the case of a spin restricted Hartree–Fock open shell reference determinant …
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) …
C Hampel, KA Peterson, HJ Werner - Chemical physics letters, 1992 - Elsevier
The coupled-cluster method restricted to single and double excitations from a closed-shell
reference function (CCSD) and the corresponding quadratic configuration interaction …
reference function (CCSD) and the corresponding quadratic configuration interaction …
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
In a recent paper, Pople, Head-Gordon, and Raghavachari· introduced a new method,
desigeated quadratic configuration interaction (QCI). Paid us, Cizek, and leziorski2 have …
desigeated quadratic configuration interaction (QCI). Paid us, Cizek, and leziorski2 have …
Charge model 5: An extension of Hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases
We propose a novel approach to deriving partial atomic charges from population analysis.
The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by …
The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by …
Introducing DDEC6 atomic population analysis: part 2. Computed results for a wide range of periodic and nonperiodic materials
NG Limas, TA Manz - RSC advances, 2016 - pubs.rsc.org
Net atomic charges (NACs) are widely used throughout the chemical sciences to concisely
summarize key information about charge transfer between atoms in materials. The vast …
summarize key information about charge transfer between atoms in materials. The vast …
An introduction to coupled cluster theory for computational chemists
Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …