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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
Journal of Chemical Physics, ISSN 0021-9606, 08/2010, Volume 133, Issue 6, pp. 061102 - 061102-4
The constrained density functional theory-configuration interaction (CDFT-CI) method has previously been used to calculate ground-state energies and barrier... 
LINEAR-RESPONSE | STATES | configuration interactions | EXCITATION-ENERGIES | excited states | density functional theory | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BUTADIENE | SYSTEMS | FAILURE | SURFACES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2009, Volume 130, Issue 3, pp. 034109 - 034109-7
In this work, a constrained density functional theory based configuration interaction approach (CDFT-CI) is applied to calculating transition state energies of... 
STATES | THERMOCHEMICAL KINETICS | APPROXIMATION | BEHAVIOR | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | reaction kinetics theory | bonds (chemical) | localised states | configuration interactions | DFT | ENZYMES | density functional theory | chemical exchanges | SYSTEMS | wave functions | EXCHANGE | ENERGIES
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, p. 321
A primer on calculatoing the constrained density functional theory (CDFT) is presented. Due primarily to the implementation of analytical gradients, molecular... 
Analytical chemistry | Molecular chemistry | Electrons
Journal Article
Chemical Reviews, ISSN 0009-2665, 01/2012, Volume 112, Issue 1, pp. 321 - 370
A primer on calculatoing the constrained density functional theory (CDFT) is presented. Due primarily to the implementation of analytical gradients, molecular... 
Constraints | Mathematical analysis | Molecular dynamics | Density functional theory
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2009, Volume 130, Issue 13, pp. 134113 - 134113-11
The full multiple spawning (FMS) method has been developed to simulate quantum dynamics in the multistate electronic problem. In FMS, the nuclear wave function... 
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 04/2009, Volume 130, Issue 13, p. 134113
The full multiple spawning (FMS) method has been developed to simulate quantum dynamics in the multistate electronic problem. In FMS, the nuclear wave function... 
REACTION KINETICS | MOLECULAR DYNAMICS METHOD | CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS | EXPANSION | TRAJECTORIES | CONVERGENCE | PHOTOCHEMISTRY | ALGORITHMS | COUPLING | ENERGY LEVELS | SURFACES | WAVE FUNCTIONS
Journal Article
In this thesis, I implemented a method for performing electronic structure calculations, "Constrained Density Functional Theory-- Configuration Interaction"... 
Chemistry
Dissertation
09/2008
The Full Multiple Spawning (FMS) method is designed to simulate quantum dynamics in the multi-state electronic problem. The FMS nuclear wavefunction is... 
Physics - Chemical Physics
Journal Article
Powder Diffraction, ISSN 0885-7156, 06/2015, Volume 30, Issue 3, pp. 303 - 317
Journal Article
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