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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
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2005, Volume 109, Issue 33, pp. 7509 - 7518
The G3(MP2) method has been employed to study the 1,4-addition reactions between singlet oxygen and five acenes, including benzene, naphthalene, anthrecene,... 
Diels-Alder reaction | Research | Benzene | Exothermic reactions | Electric properties
Journal Article
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2006, Volume 27, Issue 6, pp. 730 - 739
We report the development of a new standard quadrature grid for DFT calculations. Standard Grid 0 (SG‐0) is designed to be approximately half as large as, and... 
standard quadrature grid | quadrature | numerical integration | DFT | grid error | Quadrature | Numerical integration | Grid error | Standard quadrature grid | MOLECULAR-ENERGIES | 2ND-ROW COMPOUNDS | POLYATOMIC-MOLECULES | IMPLEMENTATION | CHEMISTRY, MULTIDISCIPLINARY | ACCURACY | GAUSSIAN-1 THEORY | NUMERICAL-INTEGRATION | DENSITY-FUNCTIONAL THEORY | EFFICIENT | SCHEMES
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 10/2000, Volume 329, Issue 5-6, pp. 483 - 489
An isomeric study for N ,N , and N has been carried out using the Gaussian-3 (G3) method. At the MP2(FU)/6-31G(d) level, six N , five N , and four N isomers... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2002, Volume 106, Issue 46, pp. 11271 - 11276
The Gaussian-3 (G3) and Gaussian-3X (G3X) models of theory have been used to calculate the thermochemical data for chlorine fluorides ClF n , n = 1−7, as well... 
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 11/2002, Volume 106, Issue 46, p. 11271
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2003, Volume 24, Issue 6, pp. 732 - 740
We introduce a Gaussian quadrature, based on the polynomials that are orthogonal with respect to the weight function ln2x on the interval [0, 1], which is... 
logarithmic weight function | Gaussian quadrature | radial quadrature | DFT quadrature | Radial quadrature | Logarithmic weight function | DENSITY-FUNCTIONAL THEORY | CHEMISTRY, MULTIDISCIPLINARY | SCHEMES
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 12/2000, Volume 104, Issue 48, p. 11398
Journal Article
Journal of the Chinese Medical Association, ISSN 1726-4901, 2011, Volume 74, Issue 10, pp. 460 - 463
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