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by Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R and Jacobson, Leif D and Kaliman, Ilya and Khaliullin, Rustam Z and Kuś, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I and Rhee, Young Min and Richard, Ryan M and Rohrdanz, Mary A and Steele, Ryan P and Sundstrom, Eric J and Woodcock, H. Lee and Zimmerman, Paul M and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O and Bernard, Yves A and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B and Brown, Shawn T and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D and Crittenden, Deborah L and Diedenhofen, Michael and DiStasio, Robert A and Do, Hainam and Dutoi, Anthony D and Edgar, Richard G and Fatehi, Shervin and Fusti-Molnar, Laszlo and Ghysels, An and Golubeva-Zadorozhnaya, Anna and Gomes, Joseph and Hanson-Heine, Magnus W.D and Harbach, Philipp H.P and Hauser, Andreas W and Hohenstein, Edward G and Holden, Zachary C and Jagau, Thomas-C and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M and Lao, Ka Un and Laurent, Adèle D and Lawler, Keith V and Levchenko, Sergey V and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V and Maurer, Simon A and Mayhall, Nicholas J and Neuscamman, Eric and Oana, C. Melania and Olivares-Amaya, Roberto and O'Neill, Darragh P and Parkhill, John A and Perrine, Trilisa M and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R and Rosta, Edina and Russ, Nicholas J and Sharada, Shaama M and Sharma, Sandeep and Small, David W and Sodt, Alexander and ...
Molecular Physics, ISSN 0026-8976, 01/2015, Volume 113, Issue 2, pp. 184 - 215
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2006, Volume 8, Issue 27, pp. 3172 - 3191
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by... 
Thermodynamics | Quantum Theory | Algorithms | Magnetic Resonance Spectroscopy | Models, Chemical | Biophysics - methods | Cluster Analysis | Electrons
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2006, Volume 8, Issue 27, pp. 3172 - 3191
Advances in theory and algorithms for electronic structure calculations must be incorporated into program packages to enable them to become routinely used by... 
PLESSET PERTURBATION-THEORY | NMR CHEMICAL-SHIFTS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | AB-INITIO CALCULATIONS | CHEMISTRY, PHYSICAL | FAST MULTIPOLE METHOD | DUAL BASIS-SETS | DENSITY-FUNCTIONAL THEORY | COUPLED-CLUSTER DOUBLES | ELECTRONIC-STRUCTURE CALCULATIONS | GAUSSIAN-BASIS SETS
Journal Article
PHYSICAL REVIEW A, ISSN 1050-2947, 08/2003, Volume 68, Issue 2, pp. 225051 - 225057
The Hooke's-law atom (hookium) provides an exactly soluble model for a two-electron atom in which the nuclear-electron Coulombic attraction has been replaced... 
DENSITY FUNCTIONALS | COULOMB | SOLUBLE MODEL | GROUND-STATE | INTRACULES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXACTLY SOLVABLE MODEL | SYSTEMS | OPTICS | ENERGIES | ELECTRON-PAIR PROPERTIES | HARTREE-FOCK METHOD | PHASE SPACE | PROBABILITY | DISTRIBUTION | ELECTRONS | ATOMIC AND MOLECULAR PHYSICS | HOLES | ATOMS | COMPARATIVE EVALUATIONS | GROUND STATES | HELIUM | WAVE FUNCTIONS
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 10/2007, Volume 127, Issue 13, pp. 134109 - 134109-8
By exploiting the similarities between response theory and analytic derivative theory, we present a scheme for calculating frequency-dependent... 
POLARIZABILITIES | WAVE-FUNCTIONS | CONFIGURATION-INTERACTION MODELS | ELECTRICAL RESPONSE PROPERTIES | CORRELATED MOLECULAR CALCULATIONS | MANY-BODY PERTURBATION | ANALYTIC 2ND DERIVATIVES | ENERGY DERIVATIVES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GAUSSIAN-BASIS SETS | 1ST HYPERPOLARIZABILITIES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2006, Volume 8, Issue 1, pp. 15 - 25
We present a radical approach to the calculation of electron correlation energies. Unlike conventional methods based on Hartree-Fock or density functional... 
GROUND-STATE | SMALL MOLECULES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PHASE-SPACE FUNCTION | HYDROGEN-ATOM | COMPUTATION | DENSITY-FUNCTIONAL THEORY | QUANTUM-MECHANICS | STATE CORRELATION ENERGIES | WIGNER | 2-ELECTRON
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 01/2006, Volume 8, Issue 1, pp. 15 - 25
We present a radical approach to the calculation of electron correlation energies. Unlike conventional methods based on Hartree-Fock or density functional... 
Models, Chemical | Quantum Theory | Electrons
Journal Article
Molecular Physics, ISSN 0026-8976, 03/2005, Volume 103, Issue 6-8, pp. 763 - 766
We present estimates of the exact correlation energies for 56 small molecules whose experimental atomization energies are known accurately. These should prove... 
QUADRATIC CONFIGURATION-INTERACTION | QUANTUM MONTE-CARLO | MOLLER-PLESSET | 2ND-ROW COMPOUNDS | GROUND-STATE | 1ST-ROW | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ATOMIZATION ENERGIES | ATOMS | HARTREE-FOCK | GAUSSIAN-BASIS SETS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 06/2003, Volume 125, Issue 22, pp. 6753 - 6761
A series of structurally related binuclear metallacycles [Cd(NO3)2L]2, where L is an angular exo-bidentate ligand, have been synthesized. Each metallacycle... 
ARRAY | LIGANDS | PYRIDINE | COMPLEXES | CHEMISTRY | HELIX | MOLECULAR LADDERS | CHEMISTRY, MULTIDISCIPLINARY | AGGREGATION | CHLORIDE
Journal Article
Physical Review A - Atomic, Molecular, and Optical Physics, ISSN 1050-2947, 2003, Volume 68, Issue 2, p. 7
Journal Article
Theoretical Chemistry Accounts, ISSN 1432-881X, 06/2003, Volume 109, Issue 5, pp. 241 - 250
Two-electron distribution functions and intracules are functions of electronic coordinates and occupy an important, and frequently overlooked, middle ground... 
Position intracule – Momentum intracule – Wigner intracule | Wigner intracule | Momentum intracule | Position intracule | MOMENTUM-SPACE | GROUND-STATE | MOLECULE | CHEMISTRY, PHYSICAL | ELECTRON-PAIR PROPERTIES | momentum intracule | POSITION | DENSITIES | PHASE-SPACE FUNCTION | COULOMB HOLE | ATOMS | position intracule | EXCHANGE
Journal Article