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The Journal of Chemical Physics, ISSN 0021-9606, 11/2016, Volume 145, Issue 20, p. 204115
The theory and implementation of the complex-scaled coupled-cluster method with singles and doubles excitations (cs-CCSD) for studying resonances induced by... 
RATES | ENERGY | STABILIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ABSORBING POTENTIALS | CONSTANT ELECTRIC-FIELD | DILATION ANALYTICITY | RESONANCE STATES | NONLINEAR RESPONSE | COORDINATE | MOLECULES | Perturbation theory | Neon | Gaussian process | Ionization | Beryllium | Clusters | Lithium | Field ionization | Dipole moments | Helium
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2018, Volume 148, Issue 2, p. 024104
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 20, p. 204102
Ionization rates and Stark shifts of H2, CO, O2, H2O, and CH4 in static electric fields have been computed with coupled-cluster methods in a basis set of... 
RATES | STATES | LASERS | BARRIER | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | HAMILTONIANS | CONSTANT ELECTRIC-FIELD | DILATION ANALYTICITY | BODY PROBLEM | RESONANCES | DEPENDENT CONFIGURATION-INTERACTION | Coupling (molecular) | Polyatomic molecules | Ionization | Dependence | Clusters | Field ionization | Charge distribution | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 11/2019, Volume 151, Issue 18, p. 184104
A generalization of the Schwarz bound employed to reduce the scaling of quantum-chemical calculations is introduced in the context of non-Hermitian methods... 
Basis functions | Quantum chemistry | Pyridoxine | Organic chemistry | Screening | Tensors | Algorithms | Mathematical analysis | Metastable state | Upper bounds | Integrals | Field ionization | Wave functions
Journal Article
Annual Review of Physical Chemistry, ISSN 0066-426X, 5/2017, Volume 68, Issue 1, pp. 525 - 553
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2018, Volume 14, Issue 8, pp. 4216 - 4223
The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method with and without a complex absorbing potential (CAP) is applied for the study of... 
LOCATION | BOUND-STATES | TRICHLOROETHYLENE | REDUCTIVE CLEAVAGE | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERSECTIONS | CHLORIDE | Chloride ions | Potential energy | Anions | Energy | Energy dissipation | Electron attachment | Metastable region | Electrons
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 12/2018, Volume 9, Issue 24, pp. 6978 - 6984
We present a method for locating non-Hermitian degeneracies, called exceptional points (EPs), and minimum-energy EPs between molecular resonances using the... 
ELECTRON-ATTACHMENT | SYSTEM | EIGENVALUES | STATES | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2019, Volume 151, Issue 11, p. 111101
A resolution-of-the-identity (RI) approximation for two-electron integrals over Gaussian basis functions with a complex-scaled exponent is presented. Such... 
INTEGRALS | AUXILIARY BASIS-SETS | HARTREE-FOCK EQUATIONS | ALGORITHM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DECOMPOSITION | CHEMISTRY, PHYSICAL | ATOMS | CONSTANT ELECTRIC-FIELD | DILATION ANALYTICITY | IONIZATION | MOLECULES | Approximation | Basis functions | Mathematical analysis | Quantum mechanics | Wave functions | Perturbation | Electric fields | Quantum physics
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 09/2014, Volume 5, Issue 17, pp. 3078 - 3085
The recently developed equation-of-motion electron-attachment coupled-cluster singles and doubles (EOM-EA-CCSD) method augmented by a complex absorbing... 
Spectroscopy, Photochemistry, and Excited States | COORDINATE METHOD | STATES | EXCITATION | CI METHOD | MATERIALS SCIENCE, MULTIDISCIPLINARY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | H-2 | TEMPORARY ANIONS | STABILIZATION METHOD | SHAPE RESONANCE | MATRIX-ELEMENTS | ELECTRONIC-STRUCTURE
Journal Article
Faraday Discussions, ISSN 1359-6640, 7/2019, Volume 217, pp. 514 - 532
Despite their small size, C 2 species pose big challenges to electronic structure methods, owing to extensive electronic degeneracies and multi-configurational... 
Ionization potentials | Electron states | Space travel | Electronic structure | Wave functions
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 01/2017, Volume 146, Issue 3, p. 031101
The general theory of analytic energy gradients is presented for the complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC) method... 
STABILIZATION METHOD | EXCITATION | ELECTRON TRANSMISSION | DISSOCIATION | HYDROCARBONS | MOLECULAR RESONANCES | ENERGY DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | TEMPORARY ANION STATES | DNA-STRAND BREAKS | Potential energy | Polyatomic molecules | Clusters | Energy gradient | Formic acid
Journal Article
Chemical Physics, ISSN 0301-0104, 06/2012, Volume 401, pp. 73 - 87
► We present a benchmark study of Mukherjee’s multireference coupled-cluster method. ► We determine molecular equilibrium structures and adiabatic excitation... 
Excitation energies | Equilibrium geometries | Excited states | Multireference coupled-cluster
Journal Article