A. P. Rendell, T. J. Lee, and R. Lindh. Quantum chemistry on parallel com- puter architectures: Coupled-cluster theory applied to the bending potential of fulminic acid. Chemical Physics Letters, 194:84-94, 1992
In subject area: Chemistry Coupled-cluster (CC) theory represents the reference method for the electronic structure theory of molecules lying in between smallest and largest systems. From: Advances in Quantum Chemistry, 2012 About this pageSet alert Discover other topics On this page Definition Chapte...
R. J. Bartlett and M. Musiał,Rev. Mod. Phys. 79, 291 (2007)."Coupled-cluster theory in quantum chemistry" Examples > withQuantumChemistry: A coupled cluster calculation of thehydrogenfluorideHFmolecule > molecule≔H,0,0,0,F,0,0,0.95&...
Coupled cluster (CC) methods for the description of the correlated motion of electrons and nuclei are reviewed with emphasis on selected new initiatives. T
In this paper, lowest singlet and triplet excitation energies as well as spin-orbit (SOC) splitting of the triplet states for a series of closed-shell atoms are calculated based on equation-of-motion coupled-cluster theory at the CC singles and doubles level (EOM-CCSD). The X2C Hamiltonian...
The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, for the construction of effective (or downfol
A general state-selective multireference coupled-cluster algorithm Authors: Péter R. Surján, Peter G. Szalay, Mihály Kállay Coupled-cluster theory and its equation-of-motion extensions Authors: Rodney Bartlett Coupling term derivation and general implementation of state-specific multireference coupl...
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory. - GitHub - CCQC/Quax: Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster the
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry. - CrawfordGroup/pycc
quantum mechanics (QM) to create a new paradigm for chemistry research3,4. At great computational expense, these methods can provide accurate chemical properties (e.g., energies, forces, structures, reactivity, etc.) for a wide range of molecular systems. Coupled-cluster theory systematically ...