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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
The Journal of Chemical Physics, ISSN 0021-9606, 08/2019, Volume 151, Issue 6, p. 64102
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 2004, Volume 395, Issue 4, pp. 190 - 195
Here we analyze the use of the resolution of the identity (RI) in approximating many-electron matrix elements in linear R12 theories. A modified standard... 
WAVE-FUNCTIONS | BASIS-SETS | ENERGIES | BENCHMARK | TERMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 08/2014, Volume 141, Issue 5, p. 054106
We present a production implementation of reduced-scaling explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) method based on pair-natural... 
IDENTITY | PERTURBATION-THEORY | PNO-CI | WAVE | ENERGY | GROUND-STATE | TERMS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ELECTRON CORRELATION | Clusters | Scaling | Truncation errors | Orbitals | Correlation
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2017, Volume 146, Issue 17, p. 174108
In this work, we present a linear scaling formulation of the coupled-cluster singles and doubles with perturbative inclusion of triples (CCSD(T)) and... 
IDENTITY | PERTURBATION-THEORY | WAVE-FUNCTIONS | ATOMS LI | ZETA VALENCE QUALITY | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ENERGIES | FORMULATION | GAUSSIAN-BASIS SETS | ACCURACY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2011, Volume 7, Issue 1, pp. 33 - 43
The performance of several families of basis sets for correlated wave function calculations on molecules is studied. The widely used correlation-consistent... 
Quantum Electronic Structure | HARTREE-FOCK LIMIT | DENSITY | ANO BASIS-SETS | QUANTUM-CHEMISTRY | CONSISTENT BASIS-SETS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CHEMISTRY, PHYSICAL | MOLECULAR WAVE-FUNCTIONS | CONVERGENCE | 1ST ROW ATOMS | GAUSSIAN-BASIS SETS
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2008, Volume 10, Issue 1, pp. 106 - 113
We propose to account for the large basis-set error of a conventional coupled-cluster energy and wave function by a simple perturbative correction. The... 
WAVE-FUNCTION | 2-ELECTRON INTEGRALS | THERMOCHEMISTRY | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SET MODEL CHEMISTRY | CORRELATION CUSP | SINGLES | CHEMISTRY, PHYSICAL | ATOMS | CONVERGENCE | CORRELATION ENERGIES | Models, Chemical | Quantum Theory | Computer Simulation
Journal Article