Related references
Note: Only part of the references are listed.Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain-Based Local Pair Natural Orbital Coupled Cluster Study
Giovanni Bistoni et al.
CHEMISTRY-A EUROPEAN JOURNAL (2017)
Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations
Elizaveta A. Suturina et al.
INORGANIC CHEMISTRY (2017)
Automatic active space selection for the similarity transformed equations of motion coupled cluster method
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals
Fabijan Pavosevic et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method
Jaroslaw Kalinowski et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Martin Krupicka et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Dispersion-Corrected Mean-Field Electronic Structure Methods
Stefan Grimme et al.
CHEMICAL REVIEWS (2016)
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Dimitrios Maganas et al.
FARADAY DISCUSSIONS (2016)
Periodic Trends in Lanthanide Compounds through the Eyes of Multireference ab Initio Theory
Daniel Aravena et al.
INORGANIC CHEMISTRY (2016)
Experimental and theoretical correlations between vanadium K-edge X-ray absorption and K emission spectra
Julian A. Rees et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2016)
Towards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Comparison of fully internally and strongly contracted multireference configuration interaction procedures
Kantharuban Sivalingam et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
SparseMaps-A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals
Fabijan Pavosevic et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the Lanthanides
Daniel Aravena et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang B. Schneider et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Surface Adsorption Energetics Studied with Gold Standard Wave Function-Based Ab Initio Methods: Small-Molecule Binding to TiO2(110)
Adam Kubas et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry
Dimitrios Maganas et al.
FARADAY DISCUSSIONS (2016)
First principles approach to the electronic structure, magnetic anisotropy and spin relaxation in mononuclear 3d-transition metal single molecule magnets
Mihail Atanasov et al.
COORDINATION CHEMISTRY REVIEWS (2015)
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
Peter Pinski et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
Ondrej Demel et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory
Dimitrios G. Liakos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
All-electron basis sets for heavy elements
Dimitrios A. Pantazis et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
Michael Roemelt et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Natural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
An efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Michael Roemelt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
All-electron scalar relativistic basis sets for the 6p elements
Dimitrios A. Pantazis et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
An overlap fitted chain of spheres exchange method
Robert Izsak et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
All-Electron Scalar Relativistic Basis Sets for the Actinides
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
Simone Kossmann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
All-Electron Scalar Relativistic Basis Sets for the Lanthanides
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
All-electron scalar relativistic basis sets for third-row transition metal atoms
Dimitrios A. Pantazis et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
First-principles calculations of zero-field splitting parameters
Dmitry Ganyushin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A spectroscopy oriented configuration interaction procedure
F Neese
JOURNAL OF CHEMICAL PHYSICS (2003)
n-electron valence state perturbation theory:: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
C Angeli et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Share Paper
