Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method
Authors
Keywords
-
Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 146, Issue 3, Pages 031101
Publisher
AIP Publishing
Online
2017-01-18
DOI
10.1063/1.4974094
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
- (2016) Thomas-C. Jagau et al. JOURNAL OF CHEMICAL PHYSICS
- The benzene radical anion: A computationally demanding prototype for aromatic anions
- (2015) Alexandre P. Bazante et al. JOURNAL OF CHEMICAL PHYSICS
- Erratum: “Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks” [J. Chem. Phys. 141, 024102 (2014)]
- (2015) Dmitry Zuev et al. JOURNAL OF CHEMICAL PHYSICS
- Two-dimensional spectra of electron collisions with acrylonitrile and methacrylonitrile reveal nuclear dynamics
- (2015) K. Regeta et al. JOURNAL OF CHEMICAL PHYSICS
- Same but Different: Dipole-Stabilized Shape Resonances in CuF– and AgF–
- (2015) Thomas-C. Jagau et al. Journal of Physical Chemistry Letters
- Absolute cross sections for electronic excitation of furan by electron impact
- (2015) Khrystyna Regeta et al. PHYSICAL REVIEW A
- Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
- (2014) Dmitry Zuev et al. JOURNAL OF CHEMICAL PHYSICS
- The effect of the dipole bound state on AgF− vibrationally resolved photodetachment cross sections and photoelectron angular distributions
- (2014) Diep Bich Dao et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6
- (2014) Michael F. Falcetta et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances
- (2014) Thomas-C. Jagau et al. Journal of Physical Chemistry Letters
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- (2014) Yihan Shao et al. MOLECULAR PHYSICS
- The electron is a catalyst
- (2014) Armido Studer et al. Nature Chemistry
- 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
- Free Cyclooctatetraene Dianion: Planarity, Aromaticity, and Theoretical Challenges
- (2013) Alexander Yu. Sokolov et al. Journal of Chemical Theory and Computation
- 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
- Autodetachment Dynamics of Acrylonitrile Anion Revealed by Two-Dimensional Electron Impact Spectra
- (2013) K. Regeta et al. PHYSICAL REVIEW LETTERS
- Equation-of-motion coupled-cluster method for the study of shape resonance
- (2012) Aryya Ghosh et al. JOURNAL OF CHEMICAL PHYSICS
- Electron Impact Catalytic Dissociation: Two-Bond Breaking by a Low-Energy Catalytic Electron
- (2011) Daly Davis et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- 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
- Narrow resonances in complex potential energy surfaces
- (2009) Shachar Klaiman et al. JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
- Low-energy electron-induced reactions in condensed matter
- (2009) Christopher R. Arumainayagam et al. SURFACE SCIENCE REPORTS
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started