57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

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

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

(2018) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor Charge

(2017) Ragnar Bjornsson et al.   INORGANIC CHEMISTRY

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

(2017) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic Generation of Auxiliary Basis Sets

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

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)

(2017) Max Schwilk et al.   Journal of Chemical Theory and Computation

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

(2016) Dipayan Datta et al.   JOURNAL OF CHEMICAL PHYSICS

Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

(2016) Gunnar Schmitz et al.   JOURNAL OF CHEMICAL PHYSICS

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

The PNO–MP2 gradient and its application to molecular geometry optimisations

(2016) Marius S. Frank et al.   MOLECULAR PHYSICS

Combined Mössbauer Spectral and Density Functional Study of an Eight-Coordinate Iron(II) Complex

(2015) Gary J. Long et al.   INORGANIC CHEMISTRY

Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals

(2015) Peter Pinski et al.   JOURNAL OF CHEMICAL PHYSICS

A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties

(2015) Harley R. McAlexander et al.   Journal of Chemical Theory and Computation

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

(2015) Hans-Joachim Werner et al.   Journal of Chemical Theory and Computation

Theoretical 57Fe Mössbauer spectroscopy: isomer shifts of [Fe]-hydrogenase intermediates

(2014) Erik Donovan Hedegård et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

A pair natural orbital implementation of the coupled cluster model CC2 for excitation energies

(2013) Benjamin Helmich et al.   JOURNAL OF CHEMICAL PHYSICS

The orbital-specific virtual local triples correction: OSV-L(T)

(2013) Martin Schütz et al.   JOURNAL OF CHEMICAL PHYSICS

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

On Predicting Mössbauer Parameters of Iron-Containing Molecules with Density-Functional Theory

(2013) Mátyás Pápai et al.   Journal of Chemical Theory and Computation

Pair natural orbitals in explicitly correlated second-order møller-plesset theory

(2012) David P. Tew et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The orbital-specific-virtual local coupled cluster singles and doubles method

(2012) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism

(2012) Michael Filatov et al.   Journal of Chemical Theory and Computation

Two-Component Relativistic Calculations of Electric-Field Gradients Using Exact Decoupling Methods: Spin–orbit and Picture-Change Effects

(2012) Jochen Autschbach et al.   Journal of Chemical Theory and Computation

The Douglas–Kroll–Hess Approach

(2011) Takahito Nakajima et al.   CHEMICAL REVIEWS

Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

(2011) David P. Tew et al.   JOURNAL OF CHEMICAL PHYSICS

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

A Locality Analysis of the Divide–Expand–Consolidate Coupled Cluster Amplitude Equations

(2011) Kasper Kristensen et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury

(2011) Stefan Knecht et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of57Fe Mössbauer Parameters by Density Functional Theory: A Benchmark Study

(2010) Arteum D. Bochevarov et al.   Journal of Chemical Theory and Computation

Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?

(2010) Reshmi Kurian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis

(2009) Frank Neese 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

First principles calculation of Mössbauer isomer shift

(2008) Michael Filatov   COORDINATION CHEMISTRY REVIEWS

Calibration of Modern Density Functional Theory Methods for the Prediction of57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

(2008) Michael Römelt et al.   INORGANIC CHEMISTRY

DFT Approach to the Calculation of Mössbauer Isomer Shifts

(2008) Reshmi Kurian et al.   Journal of Chemical Theory and Computation

Nuclear Quadrupole Moment of119Sn

(2008) Giampaolo Barone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Local correlation domains for coupled cluster theory: optical rotation and magnetic-field perturbations

(2008) Nicholas J. Russ et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A comparative study of single reference correlation methods of the coupled-pair type

(2007) Frank Wennmohs et al.   CHEMICAL PHYSICS