Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples

(2013) Ksenia B. Bravaya et al.   JOURNAL OF CHEMICAL PHYSICS

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations

(2013) Evgeny Epifanovsky et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach

(2013) Thomas-C. Jagau et al.   Journal of Physical Chemistry Letters

CAP/EOM-CCSD method for the study of potential curves of resonant states

(2013) Aryya Ghosh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dissociative electron attachment to carbon dioxide via the2Πushape resonance

(2013) A. Moradmand et al.   PHYSICAL REVIEW A

CAP/SAC-CI method for calculating resonance states of metastable anions

(2012) Masahiro Ehara et al.   CHEMICAL PHYSICS LETTERS

Equation-of-motion coupled-cluster method for the study of shape resonance

(2012) Aryya Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating the Lifetimes of Metastable States with Complex Density Functional Theory

(2012) Yongxi Zhou et al.   Journal of Physical Chemistry Letters

Q-Chem: an engine for innovation

(2012) Anna I. Krylov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Ab-initio complex molecular potential energy surfaces by the back-rotation transformation method

(2011) P. Balanarayan et al.   CHEMICAL PHYSICS LETTERS

Effect of microhydration on the electronic structure of the chromophores of the photoactive yellow and green fluorescent proteins

(2011) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of the two isomers of the anionic form of p-coumaric acid chromophore

(2011) Dmitry Zuev et al.   JOURNAL OF CHEMICAL PHYSICS

Electron-impact rotationally elastic total cross sections for H2CO and HCOOH over a wide range of incident energy (0.01–2000 eV)

(2011) Minaxi Vinodkumar et al.   PHYSICAL REVIEW A

Application of the finite-element-discrete-model method for calculating resonance properties

(2011) G. A. Gallup   PHYSICAL REVIEW A

Coupled-cluster theory and its equation-of-motion extensions

(2011) Rodney J. Bartlett   Wiley Interdisciplinary Reviews-Computational Molecular Science

Excited state coupled cluster methods

(2011) Kristian Sneskov et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Second-order calculation on the doublet Pi CO shape resonance

(2010) Robert A. Donnelly   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Localization of exceptional points with Padé approximants

(2010) R Lefebvre et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

High resolution electron attachment to CO2 clusters

(2010) Stephan Denifl et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Continuum remover-complex absorbing potential: Efficient removal of the nonphysical stabilization points

(2009) Y. Sajeev et al.   JOURNAL OF CHEMICAL PHYSICS

Complex multireference configuration interaction calculations employing a coupled diabatic representation for the Πg2 resonance states of N2−

(2009) Michael Honigmann et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase

(2009) Evgeny Epifanovsky et al.   Journal of Chemical Theory and Computation

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space

(2008) Anna I. Krylov   Annual Review of Physical Chemistry