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 …

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 …

A perspective on sustainable computational chemistry software development and integration

R Di Felice, ML Mayes, RM Richard… - Journal of chemical …, 2023 - ACS Publications
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 …

Gaussian-based coupled-cluster theory for the ground-state and band structure of solids

J McClain, Q Sun, GKL Chan… - Journal of chemical …, 2017 - ACS Publications
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 …

NWChem: Past, present, and future

E Apra, EJ Bylaska, WA De Jong, N Govind… - The Journal of …, 2020 - pubs.aip.org
Specialized computational chemistry packages have permanently reshaped the landscape
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 method for electron attachment

M Nooijen, RJ Bartlett - The Journal of chemical physics, 1995 - pubs.aip.org
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 …

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 …

Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons

M Nooijen, RJ Bartlett - The Journal of chemical physics, 1997 - pubs.aip.org
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) …

A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory

M Nooijen, RJ Bartlett - The Journal of chemical physics, 1997 - pubs.aip.org
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 …