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Journal of Chemical Theory and Computation, ISSN 1549-9618, 2019, Volume 15, Issue 6, pp. 3610 - 3622
In the present study, we have gathered a collection (that we term TMC151) of accurate reference data for transition-metal reactions for the assessment of... 
DESIGN | THERMOCHEMICAL KINETICS | PERFORMANCE | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MULTIREFERENCE CHARACTER | ACTIVATION-ENERGIES | DENSITY-FUNCTIONAL THEORY | GENERALIZED GRADIENT APPROXIMATION | HYBRID | EXCITED-STATES | Organic chemistry | Transition metals | Quantum chemistry | Metals
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 03/2018, Volume 122, Issue 11, pp. 3066 - 3075
Effective core potential (ECP) integrals are among the most difficult one-electron integrals to calculate due to the projection operators. The radial part of... 
MOLECULAR CALCULATIONS | EXPONENT BASIS-SETS | GAUSSIAN-BASIS | RECURRENCE RELATIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | RELATIVISTIC EFFECTIVE POTENTIALS | ATOMS | MATRIX-ELEMENTS | SPIN-ORBIT OPERATORS | AB-INITIO PSEUDOPOTENTIALS | COMPACT EFFECTIVE POTENTIALS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, p. 1501
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and... 
Charge transfer | Intersections
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2018, Volume 14, Issue 1, p. 9
How many electrons are excited in an electronic transition? In this Letter, we introduce the excitation number η to answer this question when the initial and... 
Integers | Excitation | Electrons
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
The 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... 
HARTREE-FOCK METHOD | EXCITED STATES | HYDROGEN | HYDROFLUORIC ACID | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | SELF-CONSISTENT FIELD | GROUND STATES | MOLECULES | WAVE FUNCTIONS
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 05/2012, Volume 8, Issue 5, pp. 1657 - 1662
We consider the two-electron position and momentum dot products, α = r 1·r 2 and β = p 1·p 2, and present a method for extracting their distributions, A(α) and... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 11/2010, Volume 114, Issue 44, pp. 11984 - 11991
We present formulas for computing the probability distribution of the posmom s = r · p in atoms, when the electronic wave function is expanded in a single... 
A: Molecular Structure, Quantum Chemistry, General Theory
Journal Article
New Journal of Physics, ISSN 1367-2630, 08/2009, Volume 11, p. 083015
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2011, Volume 134, Issue 11, pp. 114111 - 114111-5
Restricted Hartree-Fock (RHF) and UHF wavefunctions for beryllium-like ions with nuclear charge 3 ⩽ Z ⩽ 5 are found using a near-complete Slater basis set. The... 
QUANTUM MONTE-CARLO | VIBRATIONAL FREQUENCIES | PERTURBATION-THEORY | INTRACULE FUNCTIONAL MODELS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CORRELATION-ENERGY | ATOMIC SYSTEMS | NONDYNAMIC CORRELATION | SYSTEMATIC SEQUENCES | DENSITY-MATRIX RENORMALIZATION | ELECTRON CORRELATION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 13164 - 13171
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
ISSN 1463-9076, 2/2011, Volume 13, Issue 7, pp. 2972 - 2978
The approach used by Ahlrichs [ Phys. Chem. Chem. Phys ., 2006, 8 , 3072] to derive the Obara-Saika recurrence relation (RR) for two-electron integrals over... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2019, Volume 123, Issue 48, pp. 10347 - 10347
Journal Article
Journal of Sustainable Tourism, ISSN 0966-9582, 05/2011, Volume 19, Issue 4-5, pp. 629 - 648
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 03/2018, Volume 14, Issue 3, pp. 1501 - 1509
We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and... 
WAVE-FUNCTION | TRANSFER EXCITED-STATES | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | SYMMETRY-ADAPTED-CLUSTER | CHEMISTRY, PHYSICAL | COMPLEX UNSATURATED MOLECULES | DENSITY-FUNCTIONAL THEORY | CONICAL INTERSECTIONS | LYING SINGLET-STATES | 2ND-ORDER PERTURBATION-THEORY | KOHN-SHAM ORBITALS
Journal Article