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Journal of Computational Chemistry, ISSN 0192-8651, 05/2013, Volume 34, Issue 12, pp. 1060 - 1070
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 13164 - 13171
Journal Article
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
Canadian Journal of Chemistry, ISSN 0008-4042, 8/2010, Volume 88, Issue 8, pp. 754 - 758
We discuss several measures of the quality of a molecular orbital. Each requires only that the orbital be associated with a well-defined Fock operator and is... 
qualité d'une orbitale moléculaire | théorie de la fonctionnelle de la densité | Hartree-Fock | molecular orbital quality | density functional theory | Molecular orbital quality | Density functional theory | APPROXIMATIONS | CHEMISTRY, MULTIDISCIPLINARY | Measurement | Molecular orbitals | Research | Quantum chemistry
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 09/2014, Volume 10, Issue 9, pp. 3777 - 3783
We have examined the performance of a variety of density functional theory procedures for the calculation of complexation energies and proton-exchange... 
DESIGN | SET | APPROXIMATION | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PARAMETRIZATION | NONCOVALENT INTERACTIONS | COMPUTATION | MAIN-GROUP THERMOCHEMISTRY | HARTREE-FOCK | ACCURACY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 08/2015, Volume 11, Issue 8, pp. 3679 - 3683
Electron densities at nuclei are difficult to calculate accurately with all-Gaussian basis sets because they lack an electron nuclear cusp. The newly developed... 
HYDROGEN | 1ST | MOLECULAR-ORBITAL METHODS | SPIN COUPLING-CONSTANTS | NE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | ROW | DEPENDENCE | Ramp functions | Cusps | Exponents | Computation | Mathematical analysis | Mathematical models | Electron density | Nuclei
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
Chemical Physics, ISSN 0301-0104, 02/2009, Volume 356, Issue 1-3, pp. 86 - 90
We discuss a resolution of the Coulomb operator, , into a one-particle basis. We show that the Laguerre polynomials generate a resolution with attractive... 
Cholesky decomposition | Density fitting | Coulomb operator | Auxiliary basis sets | Kronecker product approximation | Resolution of the identity | APPROXIMATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL
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
Journal of Chemical Physics, ISSN 0021-9606, 09/2014, Volume 141, Issue 11, p. 111104
Hartree-Fock (HF) theory is most often applied to study the electronic ground states of molecular systems. However, with the advent of numerical techniques for... 
Mathematical models | Wave functions
Journal Article