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1. Full Text 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
by Pinski, Peter and Riplinger, Christoph and Valeev, Edward F and Neese, Frank
Journal of Chemical Physics, ISSN 0021-9606, 07/2015, Volume 143, Issue 3, p. 034108
In this work, a systematic infrastructure is described that formalizes concepts implicit in previous work and greatly simplifies computer implementation of... 
DENSITY-MATRIX | PNO-CI | WAVE-FUNCTION | ERROR CONTROL | CONFIGURATION-INTERACTION | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COUPLED-CLUSTER METHODS | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | LARGE MOLECULAR-SYSTEMS | DENSITY | INTEGRALS | TENSORS | ERRORS | APPROXIMATIONS | MATRICES | SCALING | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ALGORITHMS | ELECTRONIC STRUCTURE | EFFICIENCY | ELECTRON CORRELATION
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2. Hartree-Fock-Slater method for materials science
: the DV-X alpha method for design and characterization of materials
by Adachi, H. (Hirohiko) and Mukoyama, T. (Takeshi) and Kawai, J. (Jun)
2006, 1st ed., Springer series in materials science, ISBN 3540245081, Volume 84, xvi, 240
Hartree-Fock approximation
Book
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3. Electronic structure calculations for solids and molecules
: theory and computational methods
by Kohanoff, Jorge José
2006, Condensed matter physics, nanoscience and mesoscopic physics, ISBN 0521815916, Volume 9780521815918, xxii, 348
Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the properties of matter.... 
Density functionals | Condensed matter | Computer simulation | Hartree-Fock approximation
Book
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4. Full Text Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods:  Can Modern Computational Chemistry Methods Explain Experimental Controversies?
by Nemykin, Victor N and Hadt, Ryan G and Belosludov, Rodion V and Mizuseki, Hiroshi and Kawazoe, Yoshiyuki
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2007, Volume 111, Issue 50, pp. 12901 - 12913
A time-dependent density functional theory (TDDFT) approach coupled with 14 different exchange-correlation functionals was used for the prediction of vertical... 
VAPOR ABSORPTION-SPECTRA | BAND DECONVOLUTION ANALYSIS | HARTREE-FOCK EXCHANGE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MCD SPECTROSCOPY | DIFFERENTIAL-OVERLAP TECHNIQUE | MAGNETIC CIRCULAR-DICHROISM | INTERMEDIATE NEGLECT | EXCITED-STATES | ELECTRONIC-STRUCTURE | ZINC PHTHALOCYANINE | Organometallic Compounds - chemistry | Solvents - chemistry | Circular Dichroism | Indoles - chemistry | Spectrophotometry, Ultraviolet | Analysis | Ultraviolet spectroscopy | Phthalocyanins | Mechanical properties | Density functionals | Spectra | Structure
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5. Full Text Sparse maps - A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
by Riplinger, Christoph and Pinski, Peter and Becker, Ute and Valeev, Edward F and Neese, Frank
Journal of Chemical Physics, ISSN 0021-9606, 01/2016, Volume 144, Issue 2, p. 024109
Domain based local pair natural orbital coupled cluster theory with single-, double-, and perturbative triple excitations (DLPNO-CCSD(T)) is a highly efficient... 
DIPOLE-MOMENT FUNCTIONS | MATRIX | CONFIGURATION-INTERACTION | DENSITY-FUNCTIONAL CALCULATIONS | LOCAL CORRELATION TREATMENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | CHEMISTRY, PHYSICAL | SPECTROSCOPIC CONSTANTS | PNO-CEPA CALCULATION | Linear systems | Electronic structure | Maps | Basis functions | Mathematical analysis | Clusters | Infrastructure | Integral transforms | Black boxes | CORRECTIONS | EXCITATION | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | ATOMIC CLUSTERS | COMPARATIVE EVALUATIONS | ELECTRONIC STRUCTURE | THREE-DIMENSIONAL CALCULATIONS | MOLECULES | HARTREE-FOCK METHOD | MOLECULAR CLUSTERS | NONLINEAR PROBLEMS | ATOMS | AMPLITUDES | GAIN | INTEGRAL TRANSFORMATIONS | ELECTRON CORRELATION
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6. Hartree-Fock-Slater method for materials science
: the DV-X{460} method for design and characterization of materials
by Adachi, H and Mukoyama, T and Kawai, J
2006, Springer series in materials science, ISBN 3540245081, Volume 84., xvi, 240
Hartree-Fock approximation
Book
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7. Full Text Corrected small basis set Hartree‐Fock method for large systems
by Sure, Rebecca and Grimme, Stefan
Journal of Computational Chemistry, ISSN 0192-8651, 07/2013, Volume 34, Issue 19, pp. 1672 - 1685
A quantum chemical method based on a Hartree‐Fock calculation with a small Gaussian AO basis set is presented. Its main area of application is the computation... 
protein structures | supramolecular systems | counterpoise‐correction | London dispersion energy | noncovalent interactions | Hartree‐Fock | Hartree-Fock | counterpoise-correction | INTERACTION ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | H-BONDING CORRECTION | NUCLEIC-ACIDS | QUANTUM-CHEMISTRY | WAVE-FUNCTION | STRUCTURE VALIDATION | ZETA VALENCE QUALITY | MOLECULAR RECOGNITION | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Models, Molecular | Small Molecule Libraries - chemistry | Thermodynamics | Protein Conformation | Quantum Theory | Proteins - chemistry
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8. Full Text An overlap fitted chain of spheres exchange method
by Izsák, Róbert and Neese, Frank
Journal of Chemical Physics, ISSN 0021-9606, 10/2011, Volume 135, Issue 14, pp. 144105 - 144105-11
The "chain of spheres" (COS) algorithm, as part of the RIJCOSX SCF procedure, approximates the exchange term by performing analytic integration with respect to... 
AUXILIARY BASIS-SETS | PERTURBATION-THEORY | POLYATOMIC-MOLECULES | HARTREE-FOCK EQUATIONS | DISCRETE VARIABLE REPRESENTATION | DENSITY-FUNCTIONAL CALCULATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ZETA-VALENCE QUALITY | GAUSSIAN-BASIS SETS | ELECTRONIC-STRUCTURE THEORY | PSEUDOSPECTRAL METHOD | Models, Molecular | Quantum Theory | Algorithms | Butanes - chemistry | Electrons
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9. Full Text GFN2-xTB - An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
by Bannwarth, Christoph and Ehlert, Sebastian and Grimme, Stefan
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2019, Volume 15, Issue 3, pp. 1652 - 1671
An extended semiempirical tight-binding model is presented, which is primarily designed for the fast calculation of structures and noncovalent interaction... 
PM6 METHOD | GRAPHICAL PROCESSING UNITS | FUNCTIONAL THEORY | SEMIEMPIRICAL METHODS | BENCHMARK | INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BASIS-SETS | BARRIER HEIGHTS | NONCOVALENT INTERACTIONS | HARTREE-FOCK | Binding | Quantum chemistry | Radon | Variations | Empirical analysis | Density | Hydrogen bonding | Dispersion | Organic chemistry | Aqueous solutions | Multipoles | Mathematical models | Dipole moments | Computing time | Electrostatics
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10. Full Text An efficient and near linear scaling pair natural orbital based local coupled cluster method
by Riplinger, Christoph and Neese, Frank
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 3, p. 034106
In previous publications, it was shown that an efficient local coupled cluster method with single- and double excitations can be based on the concept of pair... 
DENSITY FITTING APPROXIMATIONS | OPTIMIZED VIRTUAL ORBITALS | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ANALYTICAL ENERGY GRADIENTS | 2ND-ROW DIATOMIC HYDRIDES | DOUBLES CONFIGURATION-INTERACTION | PNO-CEPA CALCULATION | HARTREE-FOCK | ELECTRON CORRELATION METHODS | STATIC DIPOLE POLARIZABILITIES | Correlation | Orbitals | Thresholds | Computation | Mathematical analysis | Clusters | Excitation | Acronyms
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11. The Hartree-Fock method for atoms
: a numerical approach
by Froese Fischer, Charlotte and Fischer, Charlotte Froese
1977, ISBN 047125990X, xi, 308
Atoms | Hartree-Fock approximation
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12. Full Text Random-Phase Approximation Methods
by Chen, Guo P and Voora, Vamsee K and Agee, Matthew M and Balasubramani, Sree Ganesh and Furche, Filipp
Annual Review of Physical Chemistry, ISSN 0066-426X, 5/2017, Volume 68, Issue 1, pp. 421 - 445
Random-phase approximation (RPA) methods are rapidly emerging as cost-effective validation tools for semilocal density functional computations. We present the... 
electronic structure theory | random-phase approximation | small-gap systems | noncovalent interactions | electron correlation | density functional theory | Density functional theory | Electronic structure theory | Electron correlation | Noncovalent interactions | Random-phase approximation | Small-gap systems | HARTREE-FOCK THEORY | GOLD | CHEMISTRY, PHYSICAL | GENERALIZED GRADIENT APPROXIMATION | MOLECULES | EXCHANGE-CORRELATION ENERGY | AU-20 CLUSTERS | GAS | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | ELECTRONIC EXCITATIONS | Density functionals | Approximation theory | Research | Mathematical research | Decomposition (Mathematics)
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13. Full Text Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)
by Gilbert, Andrew T. B and Besley, Nicholas A and Gill, Peter M. W
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 13164 - 13171
We present a simple algorithm, which we call the maximum overlap method (MOM), for finding excited-state solutions to self-consistent field (SCF) equations.... 
HARTREE-FOCK THEORY | WAVE-FUNCTIONS | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | MOLECULAR-ORBITAL METHODS | COUPLED-CLUSTER METHOD | CLOSED-SHELL SYSTEMS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | VIRTUAL ORBITALS | DENSITY-FUNCTIONAL THEORY | 2ND-ORDER PERTURBATION-THEORY | Charge transfer | Analysis | Excited state chemistry
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14. Full Text Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes
by Sedlak, Robert and Janowski, Tomasz and Pitoňák, Michal and Řezáč, Jan and Pulay, Peter and Hobza, Pavel
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2013, Volume 9, Issue 8, pp. 3364 - 3374
We evaluate the performance of the most widely used wave function, density functional theory, and semiempirical methods for the description of noncovalent... 
HARTREE-FOCK MODEL | ACID BASE-PAIRS | CORRELATED MOLECULAR CALCULATIONS | PLESSET PERTURBATION-THEORY | INTERMOLECULAR INTERACTION ENERGIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CATION-BINDING | CHEMISTRY, PHYSICAL | MAIN-GROUP THERMOCHEMISTRY | BASIS-SET CONVERGENCE | GAUSSIAN-BASIS SETS
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