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Journal of Computational Chemistry, ISSN 0192-8651, 05/2016, Volume 37, Issue 12, pp. 1059 - 1067
.... We demonstrate by numerical examples that, in the simplest case of the CCD equations, we can sparsify the amplitude correction by setting, on average, roughly 90... 
quasi‐Newton | sparsity | coupled‐cluster methods | sparse correction | solvers | quasi-Newton | coupled-cluster methods | SINGULAR-VALUE DECOMPOSITION | BRILLOUIN-WIGNER | INEXACT NEWTON METHODS | DOUBLES MODEL | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | TRIPLES CORRECTION T | INTEGRALS | PERTURBATION-THEORY | MULTIREFERENCE | QUANTUM-CHEMISTRY | Algorithms
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2009, Volume 131, Issue 23, pp. 234109 - 234109-15
.... The final equations are then evaluated. Due to the commutator based nature of the algorithm, it is also applicable to the evaluation of quantities needed for response theory. Different aspects of the theory and implementation are illustrated by calculations on model systems. Furthermore, all fundamental excitation energies of ethylene oxide are calculated. 
TENSOR CONTRACTION ENGINE | POLYATOMIC-MOLECULES | EXCITATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | REPRESENTATION | vibrational states | FIELD CALCULATIONS | coupled cluster calculations | excited states | POTENTIAL-ENERGY SURFACES | ETHYLENE-OXIDE | FORCE-FIELD | organic compounds | SPECTRA
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 06/2017, Volume 146, Issue 21, p. 214111
A simple scheme for calculating approximate transition moments within the framework of the equation of motion coupled cluster method is proposed... 
SPACE | EXCITATION-ENERGIES | SHELL | EXCITED-STATE PROPERTIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | CHEMISTRY, PHYSICAL | LINEAR-RESPONSE FUNCTION | EFFICIENT | COUPLED-CLUSTER THEORY | BIORTHOGONAL APPROACH | PROBABILITIES | Clusters | Eigenvectors | Equations of motion | Mathematical analysis | ARTICLES
Journal Article
Journal Article
Molecular Physics: Proceedings of Molecular Quantum Mechanics 2013, ISSN 0026-8976, 03/2014, Volume 112, Issue 5-6, pp. 616 - 638
Journal Article
The Journal of chemical physics, ISSN 1089-7690, 2010, Volume 132, Issue 1, pp. 014109 - 014109-13
The frozen natural orbital (FNO) approach, which has been successfully used in ground-state coupled-cluster calculations, is extended to open-shell ionized electronic states within equation-of-motion coupled-cluster (EOM-IP-CC) formalism... 
dissociation energies | CONFIGURATION-INTERACTION METHOD | DNA BASES | ground states | nitrogen | PLESSET PERTURBATION-THEORY | molecular electronic states | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GUANINE TAUTOMERS | hydrogen | OPEN-SHELL | water | potential energy surfaces | coupled cluster calculations | perturbation theory | IONIZATION-POTENTIALS | beryllium | organic compounds | INDEPENDENT PARTITIONING TECHNIQUE | GAUSSIAN-BASIS SETS | total energy | ELECTRONIC-STRUCTURE
Journal Article
Chemical physics letters, ISSN 0009-2614, 2001, Volume 338, Issue 4-6, pp. 375 - 384
.... Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons... 
BASIS SETS | EXCITATION-ENERGIES | MOLECULAR-ORBITAL METHODS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SINGLES | DOUBLES MODEL | INCLUSION | INDEPENDENT PARTITIONING TECHNIQUE | COUPLED-CLUSTER THEORY | EXCITED-STATES | SYMMETRY-BREAKING
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2010, Volume 132, Issue 8, pp. 084102 - 084102-7
We present a study of excitation energies in solution at the equation of motion coupled cluster singles and doubles (EOM-CCSD) level of theory... 
NONEQUILIBRIUM SOLVATION | MANY-BODY METHODS | ANISOTROPIC DIELECTRICS | LINEAR-RESPONSE | SELF-CONSISTENT-FIELD | TRANSITION-PROBABILITIES | CONFIGURATION-INTERACTION | ACROLEIN | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AQUEOUS-SOLUTION
Journal Article