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Excited state coupled cluster methods
K Sneskov, O Christiansen - Wiley Interdisciplinary Reviews …, 2012 - Wiley Online Library
We review coupled cluster (CC) theory for electronically excited states. We outline the basics
of a CC response theory framework that allows the transfer of the attractive accuracy and …
of a CC response theory framework that allows the transfer of the attractive accuracy and …
Single‐reference coupled cluster methods for computing excitation energies in large molecules: the efficiency and accuracy of approximations
R Izsák - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …
cluster (CC) energies including excitations up to a perturbative triples correction for …
A perspective on sustainable computational chemistry software development and integration
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …
complex chemical systems has driven the development of computational quantum chemistry …
Gaussian-based coupled-cluster theory for the ground-state and band structure of solids
We present the results of Gaussian-based ground-state and excited-state equation-of-
motion coupled-cluster theory with single and double excitations for three-dimensional …
motion coupled-cluster theory with single and double excitations for three-dimensional …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
JF Stanton, J Gauss - The Journal of chemical physics, 1994 - pubs.aip.org
The theory for analytic energy derivatives of excited electronic states described by the
equation‐of‐motion coupled cluster (EOM‐CC) method has been generalized to treat cases …
equation‐of‐motion coupled cluster (EOM‐CC) method has been generalized to treat cases …
Equation of motion coupled cluster method for electron attachment
The electron attachment equation of motion coupled cluster (EA‐EOMCC) method is derived
which enables determination of the various bound states of an (N+ 1)‐electron system and …
which enables determination of the various bound states of an (N+ 1)‐electron system and …
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
M Kállay, J Gauss - The Journal of chemical physics, 2004 - pubs.aip.org
Using string-based algorithms excitation energies and analytic first derivatives for excited
states have been implemented for general coupled-cluster (CC) models within CC linear …
states have been implemented for general coupled-cluster (CC) models within CC linear …
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
The similarity transformed equation-of-motion coupled-cluster (STEOM-CC) method is
presented in full detail. Comparisons are made with the Fock space coupled-cluster (FSCC) …
presented in full detail. Comparisons are made with the Fock space coupled-cluster (FSCC) …
A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
We present the first application of the similarity transformed equation-of-motion coupled-
cluster method (STEOM-CC) to calculate excited states. STEOM-CC theory arises from a …
cluster method (STEOM-CC) to calculate excited states. STEOM-CC theory arises from a …