[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 …
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
The recently developed new approach to the many-electron correlation problem in atoms
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …
and molecules, termed the method of moments of coupled-cluster (CC) equations (MMCC) …
Energy decomposition analysis of covalent bonds and intermolecular interactions
An energy decomposition analysis method is implemented for the analysis of both covalent
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …
bonds and intermolecular interactions on the basis of single-determinant Hartree–Fock …
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
Reference energies for intramolecular charge-transfer excitations
With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …
organic compounds, we provide a series of highly accurate vertical transition energies for …
The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures
The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …
performance codes that are able to take effective and efficient advantage of the most …
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 …
The third-order algebraic diagrammatic construction method (ADC (3)) for the polarization propagator for closed-shell molecules: Efficient implementation and …
PHP Harbach, M Wormit, A Dreuw - The Journal of Chemical Physics, 2014 - pubs.aip.org
The implementation of an efficient program of the algebraic diagrammatic construction
method for the polarisation propagator in third-order perturbation theory (ADC (3)) for the …
method for the polarisation propagator in third-order perturbation theory (ADC (3)) for the …
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 …
H2 roaming chemistry and the formation of H3+ from organic molecules in strong laser fields
Roaming mechanisms, involving the brief generation of a neutral atom or molecule that
stays in the vicinity before reacting with the remaining atoms of the precursor, are providing …
stays in the vicinity before reacting with the remaining atoms of the precursor, are providing …