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Journal of Chemical Physics, ISSN 0021-9606, 06/2010, Volume 132, Issue 23, pp. 231102 - 231102-4
We propose a novel explicitly correlated coupled-cluster singles and doubles method CCSD ( F 12 ∗ ) , which retains the accuracy of CCSD-F12 while the... 
coupled cluster calculations | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Nature Communications, ISSN 2041-1723, 07/2014, Volume 5, Issue 1, p. 4213
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the physical... 
COMPUTER | MULTIDISCIPLINARY SCIENCES | ALGORITHM | SYSTEMS | COMPUTATION | SIMULATION | COUPLED-CLUSTER
Journal Article
PHYSICAL REVIEW B, ISSN 1098-0121, 06/2014, Volume 89, Issue 22
We study the zero-temperature (T = 0) ground-state (GS) properties of a frustrated spin-half J(1)(XXZ)-J(2)(XXZ) model on the honeycomb lattice with... 
ORDER | PHYSICS, CONDENSED MATTER | COUPLED-CLUSTER METHOD
Journal Article
Physical Review C - Nuclear Physics, ISSN 0556-2813, 03/2013, Volume 87, Issue 3
We use the recently proposed in-medium similarity renormalization group (IM-SRG) to carry out a systematic study of closed-shell nuclei up to Ni-56, based on... 
PHYSICS, NUCLEAR | COUPLED-CLUSTER THEORY | Physics - Nuclear Theory
Journal Article
Physical Review Letters, ISSN 0031-9007, 10/2016, Volume 117, Issue 17
Doubly magic nuclei have a simple structure and are the cornerstones for entire regions of the nuclear chart. Theoretical insights into the supposedly doubly... 
NUCLEAR-FORCES | STATES | EXCITATION-ENERGIES | PARTICLE | PHYSICS, MULTIDISCIPLINARY | EXPANSIONS | SYSTEMS | SCATTERING | COUPLED-CLUSTER THEORY
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 01/2018, Volume 8, Issue 1, p. n/a
This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the... 
ORBITAL COUPLED-CLUSTER | SPECTROSCOPY | MATHEMATICAL & COMPUTATIONAL BIOLOGY | RELATIVISTIC BASIS-SETS | AUTOMATIC-GENERATION | ENERGIES | HARTREE-FOCK | EFFICIENT | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | Electronic structure | Quantum chemistry | Upgrading | Theories | High temperature superconductors | Density functional theory | Computer programs | Electrons
Journal Article
Molecular Physics, ISSN 0026-8976, 11/2017, Volume 115, Issue 21-22, pp. 2892 - 2902
It is demonstrated that the inclusion of the L 1 -norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of... 
1 | regularisation | coupled-cluster theory | L
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2017, Volume 115, Issue 17-18, pp. 2285 - 2299
A coupled-cluster investigation of magnetic and electric properties of NF 3 , PF 3 and AsF 3 provides for a comparison with recent experimental data. For PF 3... 
Zeeman properties | trifluorides | Magnetisability | coupled-cluster
Journal Article
Journal of Catalysis, ISSN 0021-9517, 04/2018, Volume 360, pp. 168 - 174
Methanol formation from CO and molecular hydrogen on ZnO/Cu catalysts is studied by gradient corrected density functional theory. The catalytically active... 
Inverse catalyst | DFT | Renewable energy | methanol | Coupled cluster | hydrogenation
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 07/2012, Volume 2, Issue 4, pp. 556 - 565
The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density‐functional theory to configuration interaction and... 
DENSITY-FUNCTIONAL THEORIES | PERTURBATION-THEORY | WAVE-FUNCTIONS | SET | SUBSTITUTIONS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | COMPUTATION | MODEL | GAUSSIAN-2 | CHEMISTRY, MULTIDISCIPLINARY | COUPLED-CLUSTER THEORY | EXCITED-STATES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 12/2007, Volume 127, Issue 22, pp. 221106 - 221106-4
A new explicitly correlated CCSD(T)-F12 approximation is presented and tested for 23 molecules and 15 chemical reactions. The F12 correction strongly improves... 
IDENTITY | AUXILIARY BASIS-SETS | WAVE-FUNCTIONS | PLESSET PERTURBATION-THEORY | RESOLUTION | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION CUSP | CORRELATION ENERGIES | COUPLED-CLUSTER THEORY | ACCURACY
Journal Article
New Journal of Physics, ISSN 1367-2630, 02/2016, Volume 18, Issue 2, p. 23023
Many quantum algorithms have daunting resource requirements when compared to what is available today. To address this discrepancy, a quantum-classical hybrid... 
quantum chemistry | quantum simulation | quantum algorithms | quantum information | quantum computation | ENERGY | PHYSICS, MULTIDISCIPLINARY | COUPLED-CLUSTER METHOD | COMPUTATION | SIMULATION | EQUATION | Optimization techniques | Algorithms
Journal Article
Physical Review X, ISSN 2160-3308, 2016, Volume 6, Issue 3, p. 031007
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array... 
PHYSICS, MULTIDISCIPLINARY | CHEMISTRY | COMPUTATION
Journal Article
Journal of Molecular Structure, ISSN 0022-2860, 11/2019, p. 127429
Journal Article
Chemical Reviews, ISSN 0009-2665, 05/2016, Volume 116, Issue 9, pp. 5038 - 5071
Data sets of benchmark interaction energies in noncovalent complexes are an important tool for quantifying the accuracy of computational methods used in this... 
FULL CCSDT MODEL | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | CONSISTENT BASIS-SETS | INCLUDING DISPERSION CORRECTIONS | VIRTUAL ORBITAL SPACE | DENSITY-FUNCTIONAL-THEORY | SIDE-CHAIN INTERACTIONS | CHEMISTRY, MULTIDISCIPLINARY | BASIS-SET CONVERGENCE | COUPLED-CLUSTER THEORY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 2009, Volume 130, Issue 16, p. 164108
New relativistic energy-consistent pseudopotentials have been generated for the 5d transition metals Hf-Pt. The adjustment was done in numerical two-component... 
WAVE-FUNCTIONS | DOUGLAS-KROLL TRANSFORMATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | CONVERGENT BASIS-SETS | HARTREE-FOCK | OPERATORS | GAUSSIAN-BASIS SETS | COUPLED-CLUSTER THEORY | TRIPLE EXCITATIONS
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 242 - 253
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 06/2005, Volume 122, Issue 22, p. 224116
We have developed an algorithm based upon pseudospectral (PS) ab initio electronic structure methods for evaluating nuclear magnetic shielding constants using... 
POLYATOMIC-MOLECULES | CHEMICAL-SHIFT CALCULATIONS | HARTREE-FOCK EQUATIONS | COUPLED-CLUSTER CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
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