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

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 gradients of the second-order Møller-Plesset energy using Cholesky decompositions

(2013) Jonas Boström et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

Analytic energy gradients for the orbital-optimized second-order Møller–Plesset perturbation theory

(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

The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO–NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions

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

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction. II. Least-squares renormalization

(2012) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

(2012) Edward G. Hohenstein et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

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

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

Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals

(2012) A. Eugene DePrince 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

Orbital-optimized third-order Møller-Plesset perturbation theory and its spin-component and spin-opposite scaled variants: Application to symmetry breaking problems

(2011) Uğur Bozkaya   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

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   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

Frozen natural orbital coupled-cluster theory: Forces and application to decomposition of nitroethane

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy

(2008) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

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

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