Size-consistent explicitly correlated triple excitation correction

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications

(2021) László Gyevi-Nagy et al.   Journal of Chemical Theory and Computation

The MRCC program system: Accurate quantum chemistry from water to proteins

(2020) Mihály Kállay et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

(2019) Chong Peng et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

(2019) László Gyevi-Nagy et al.   Journal of Chemical Theory and Computation

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

(2018) Yang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the linear-scaling local natural orbital CCSD(T) method: improved algorithm and benchmark applications

(2018) Péter R. Nagy et al.   Journal of Chemical Theory and Computation

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies

(2018) Manoj K. Kesharwani et al.   JOURNAL OF CHEMICAL PHYSICS

σ-Hole Bond vs π-Hole Bond: A Comparison Based on Halogen Bond

(2016) Hui Wang et al.   CHEMICAL REVIEWS

Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the post-d main group elements Ga–Rn

(2014) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

(2014) Victor M. Anisimov et al.   Journal of Chemical Theory and Computation

Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems

(2014) Gunnar Schmitz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CCSD(T)/CBS atomic and molecular benchmarks for H through Ar

(2013) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

Halogen Bonds: Benchmarks and Theoretical Analysis

(2013) Sebastian Kozuch et al.   Journal of Chemical Theory and Computation

Fast and Flexible Coupled Cluster Implementation

(2013) Andrey Asadchev et al.   Journal of Chemical Theory and Computation

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

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

RI-MP2 and MPWB1K Study of π–Anion−π′ Complexes: MPWB1K Performance and Some Additivity Aspects

(2011) Carolina Garau et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

The MP2-F12 method in the TURBOMOLE program package

(2011) Rafał A. Bachorz et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Interference-corrected explicitly-correlated second-order perturbation theory

(2010) Konstantinos D. Vogiatzis et al.   CHEMICAL PHYSICS LETTERS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Higher-order explicitly correlated coupled-cluster methods

(2009) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated connected triple excitations in coupled-cluster theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled cluster F12 theory with single and double excitations

(2008) Jozef Noga et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled-cluster singles and doubles method based on complete diagrammatic equations

(2008) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the full explicitly correlated coupled-cluster singles and doubles model CCSD-F12 with optimally reduced auxiliary basis dependence

(2008) Andreas Köhn et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf et al.   JOURNAL OF CHEMICAL PHYSICS

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model

(2008) Edward F. Valeev et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation

(2008) Tomasz Janowski et al.   Journal of Chemical Theory and Computation

Variational formulation of perturbative explicitly-correlated coupled-cluster methods

(2008) Martin Torheyden et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS