Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

Accurate Gas Phase Formation Enthalpies of Alloys and Refractories Decomposition Products

(2017) Yury Minenkov et al.   INORGANIC CHEMISTRY

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

(2017) Lan Cheng et al.   Journal of Chemical Theory and Computation

Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works

(2017) Zongtang Fang et al.   Journal of Chemical Theory and Computation

Automatic Generation of Auxiliary Basis Sets

(2017) Georgi L. Stoychev et al.   Journal of Chemical Theory and Computation

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory

(2016) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods

(2016) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Core-core and core-valence correlation energy atomic and molecular benchmarks for Li through Ar

(2015) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn–Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

(2015) Xuefei Xu et al.   Journal of Chemical Theory and Computation

Accuracy of DLPNO–CCSD(T) Method for Noncovalent Bond Dissociation Enthalpies from Coinage Metal Cation Complexes

(2015) Yury Minenkov et al.   Journal of Chemical Theory and Computation

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

(2015) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Gas Phase Properties of MX2 and MX4 (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium

(2015) K. Sahan Thanthiriwatte et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical applications carried out by local pair natural orbital based coupled-cluster methods

(2014) Manuel Sparta et al.   CHEMICAL SOCIETY REVIEWS

Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study

(2014) Manuel Sparta et al.   Journal of Chemical Theory and Computation

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds

(2013) Wenjing Zhang et al.   Journal of Chemical Theory and Computation

The alkaline earth dimer cations (Be2+, Mg2+, Ca2+, Sr2+, and Ba2+). Coupled cluster and full configuration interaction studies†

(2013) Huidong Li et al.   MOLECULAR PHYSICS

Infrared spectroscopic and theoretical studies of the OTiF2, OZrF2 and OHfF2 molecules with terminal oxo ligands

(2012) Yu Gong et al.   DALTON TRANSACTIONS

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

(2012) David Feller et al.   MOLECULAR PHYSICS

Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

(2012) Takeshi Noro et al.   THEORETICAL CHEMISTRY ACCOUNTS

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

Gn theory

(2011) Larry A. Curtiss et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molecular core-valence correlation effects involving the post-d elements Ga–Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

(2010) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS

Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster Methods

(2010) Dimitrios G. Liakos et al.   Journal of Chemical Theory and Computation

Structures and Heats of Formation of Simple Alkaline Earth Metal Compounds: Fluorides, Chlorides, Oxides, and Hydroxides for Be, Mg, and Ca

(2010) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Structures and Heats of Formation of Simple Alkali Metal Compounds: Hydrides, Chlorides, Fluorides, Hydroxides, and Oxides for Li, Na, and K

(2010) Monica Vasiliu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Accurate thermochemistry for transition metal complexes from first-principles calculations

(2009) Nathan J. DeYonker et al.   JOURNAL OF CHEMICAL PHYSICS

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt

(2009) Detlev Figgen et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS