[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
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 …
Coupled-cluster computations of atomic nuclei
In the past decade, coupled-cluster theory has seen a renaissance in nuclear physics, with
computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei …
computations of neutron-rich and medium-mass nuclei. The method is efficient for nuclei …
Benchmarking TD-DFT and wave function methods for oscillator strengths and excited-state dipole moments
Using a set of oscillator strengths and excited-state dipole moments of near full configuration
interaction quality determined for small compounds, we benchmark the performances of …
interaction quality determined for small compounds, we benchmark the performances of …
Multireference nature of chemistry: The coupled-cluster view
Multireference Nature of Chemistry: The Coupled-Cluster View | Chemical Reviews ACS ACS
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Publications C&EN CAS Find my institution Log In Chemical Reviews ACS Publications. Most …
Structure of the lightest tin isotopes
We link the structure of nuclei around Sn 100, the heaviest doubly magic nucleus with equal
neutron and proton numbers (N= Z= 50), to nucleon-nucleon (NN) and three-nucleon (NNN) …
neutron and proton numbers (N= Z= 50), to nucleon-nucleon (NN) and three-nucleon (NNN) …
QUESTDB: A database of highly accurate excitation energies for the electronic structure community
We describe our efforts of the past few years to create a large set of more than 500 highly
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
accurate vertical excitation energies of various natures (π→ π*, n→ π*, double excitation …
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch, M Włoch - The Journal of chemical physics, 2005 - pubs.aip.org
Completely renormalized (CR) coupled-cluster (CC) approaches, such as CR-CCSD (T), in
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …
which one corrects the standard CC singles and doubles (CCSD) energy for the effects of …
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
The single-reference coupled-cluster CC theory1–5 has become the de facto standard for
high accuracy molecular electronic structure calculations cf., eg, Refs. 6–11, and references …
high accuracy molecular electronic structure calculations cf., eg, Refs. 6–11, and references …