相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets
Daniel Kannar et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Communication: Analytic gradients for the complex absorbing potential equation-of-motion coupled-cluster method
Zsuzsanna Benda et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Second order Moller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering
Alec F. White et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Polyatomic ab Initio Complex Potential Energy Surfaces: Illustration of Ultracold Collisions
Debarati Bhattacharya et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A new approach to approximate equation-of-motion coupled cluster with triple excitations
Devin A. Matthews et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory
Thomas-C. Jagau
JOURNAL OF CHEMICAL PHYSICS (2016)
Characterizing metastable states beyond energies and lifetimes: Dyson orbitals and transition dipole moments
Thomas-C. Jagau et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Molecular resonances by removing complex absorbing potentials via Pade; Application to CO- and N2-
Arie Landau et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Core-excited and shape resonances of uracil
Mark A. Fennimore et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks (vol 141, 024102, 2014)
Dmitry Zuev et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach (vol 5, pg 310, 2014)
Thomas-C. Jagau et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Same but Different: Dipole-Stabilized Shape Resonances in CuF- and AgF-
Thomas-C. Jagau et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
Dmitry Zuev et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N2, C2H2, C2H4, and C6H6
Michael F. Falcetta et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach
Thomas-C. Jagau et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances
Thomas-C. Jagau et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2014)
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
Ksenia B. Bravaya et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
Evgeny Epifanovsky et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods
Thomas J. Watson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
CAP/SAC-CI method for calculating resonance states of metastable anions
Masahiro Ehara et al.
CHEMICAL PHYSICS LETTERS (2012)
Equation-of-motion coupled-cluster method for the study of shape resonance
Aryya Ghosh et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Excited state coupled cluster methods
Kristian Sneskov et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Correlation-bound anions of NaCl clusters
Thomas Sommerfeld et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Calculation of S-matrix poles by means of analytic continuation in the coupling constant: Application to the 2Πg state of N2-
J. Horacek et al.
PHYSICAL REVIEW A (2010)
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
Prashant U. Manohar et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3
Stephan P. A. Sauer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: The Hitchhiker's guide to Fock space
Anna I. Krylov
ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2008)
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
Prashant U. Manohar et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
O Hino et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
On the vertical excitation energy of cyclopentadiene
YJ Bomble et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Higher-order equation-of-motion coupled-cluster methods
S Hirata
JOURNAL OF CHEMICAL PHYSICS (2004)
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
M Kállay et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT
M Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions
S Feuerbacher et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Equation-of-motion coupled cluster method with full inclusion of the connected triple excitations for ionized states: IP-EOM-CCSDT
M Musial et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Complex absorbing potentials in the framework of electron propagator theory. I. General formalism
R Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
SA Kucharski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
S Hirata et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
High-order determinantal equation-of-motion coupled-cluster calculations for ionized and electron-attached states
S Hirata et al.
CHEMICAL PHYSICS LETTERS (2000)
High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
S Hirata et al.
CHEMICAL PHYSICS LETTERS (2000)