Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

A noniterative asymmetric triple excitation correction for the density-fitted coupled-cluster singles and doubles method: Preliminary applications

(2016) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

(2016) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations

(2016) Uğur Bozkaya   Journal of Chemical Theory and Computation

Orbital-optimized linearized coupled-cluster doubles with density-fitting and Cholesky decomposition approximations: an efficient implementation

(2016) Uğur Bozkaya   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local CC2 response method based on the Laplace transform: Analytic energy gradients for ground and excited states

(2014) Katrin Ledermüller et al.   JOURNAL OF CHEMICAL PHYSICS

Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

(2014) Uğur Bozkaya   JOURNAL OF CHEMICAL PHYSICS

Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation

(2014) Uğur Bozkaya   Journal of Chemical Theory and Computation

Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

(2014) Uğur Bozkaya   Journal of Chemical Theory and Computation

Density-fitted singles and doubles coupled cluster on graphics processing units

(2014) A. Eugene DePrince et al.   MOLECULAR PHYSICS

Analytical energy gradients for second-order multireference perturbation theory using density fitting

(2013) Werner Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital-optimized coupled-electron pair theory and its analytic gradients: Accurate equilibrium geometries, harmonic vibrational frequencies, and hydrogen transfer reactions

(2013) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: Theory and benchmarks

(2013) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian

(2013) A. Eugene DePrince et al.   Journal of Chemical Theory and Computation

Symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method: Improving upon CCSD(T) and CCSD(T)Λ: Preliminary application

(2012) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

An efficient local coupled cluster method for accurate thermochemistry of large systems

(2011) Hans-Joachim Werner et al.   JOURNAL OF CHEMICAL PHYSICS

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

(2011) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The coupled-cluster revolution

(2010) Rodney J. Bartlett   MOLECULAR PHYSICS

Analytic derivatives for the Cholesky representation of the two-electron integrals

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS