An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units (English)
- New search for: Martínez, Todd J
- New search for: Martínez, Todd J
- New search for: Snyder, Jr, James W
- New search for: Luehr, Nathan
- New search for: Hohenstein, Edward G
In:
The journal of chemical physics
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143
, 15
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2015
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ISSN:
- Article (Journal) / Print
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Title:An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units
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Contributors:
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Published in:The journal of chemical physics ; 143, 15
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Publisher:
- New search for: AIP
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Place of publication:Melville, NY
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Publication date:2015
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
- New search for: 35.10
- Further information on Basic classification
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Keywords:
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Classification:
BKL: 35.10 Physikalische Chemie: Allgemeines -
Source:
Table of contents – Volume 143, Issue 15
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Two-dimensional vibrational-electronic spectroscopyCourtney, Trevor L. / Fox, Zachary W. / Slenkamp, Karla M. / Khalil, Munira et al. | 2015
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Hydrophilic behavior of graphene and graphene-based materialsAccordino, Sebastián R. / Montes de Oca, Joan Manuel / Rodriguez Fris, J. Ariel / Appignanesi, Gustavo A. et al. | 2015
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Correlation between length and tilt of lipid tailsKopelevich, Dmitry I. / Nagle, John F. et al. | 2015
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Impact of potassium doping on the electronic structure of tetracene and pentacene: An electron energy-loss studyRoth, Friedrich / Knupfer, Martin et al. | 2015
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Enhancing light-harvesting power with coherent vibrational interactions: A quantum heat engine pictureKilloran, N. / Huelga, S. F. / Plenio, M. B. et al. | 2015
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Far-infrared VRT spectroscopy of the water dimer: Characterization of the 20 μm out-of-plane librational vibrationCole, William T. S. / Fellers, Ray S. / Viant, Mark R. / Leforestier, Claude / Saykally, Richard J. et al. | 2015
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Communication: Surface stability and topological surface states of cleaved Bi2Se3: First-principles studiesZhang, Y. N. et al. | 2015
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Erratum: “Accurate transport properties for H–CO and H–CO2” [J. Chem. Phys. 143, 054303 (2015)]Dagdigian, Paul J. et al. | 2015
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Ionization and photofragmentation of Ru3(CO)12 and Os3(CO)12Schalk, Oliver / Josefsson, Ida / Richter, Robert / Prince, Kevin C. / Odelius, Michael / Mucke, Melanie et al. | 2015
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Metal-organic frameworks as host materials of confined supercooled liquidsFischer, J. K. H. / Sippel, P. / Denysenko, D. / Lunkenheimer, P. / Volkmer, D. / Loidl, A. et al. | 2015
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Nested sampling of isobaric phase space for the direct evaluation of the isothermal-isobaric partition function of atomic systemsWilson, Blake A. / Gelb, Lev D. / Nielsen, Steven O. et al. | 2015
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Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methodsWang, Yan / Li, Jun / Chen, Liuyang / Lu, Yunpeng / Yang, Minghui / Guo, Hua et al. | 2015
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Characteristic footprints of an exceptional point in the dynamics of Li dimer under a laser fieldHaritan, Idan / Gilary, Ido / Amitay, Zohar / Moiseyev, Nimrod et al. | 2015
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The polarized interface between quadrupolar insulators: Maxwell stress tensor, surface tension, and potentialSlavchov, Radomir I. / Dimitrova, Iglika M. / Ivanov, Tzanko et al. | 2015
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Driven diffusion against electrostatic or effective energy barrier across α-hemolysinAnsalone, Patrizio / Chinappi, Mauro / Rondoni, Lamberto / Cecconi, Fabio et al. | 2015
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A simple transferable adaptive potential to study phase separation in large-scale xMgO-(1-x)SiO2 binary glassesBidault, Xavier / Chaussedent, Stéphane / Blanc, Wilfried et al. | 2015
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Dynamics of asymmetric non-polymeric binary glass formers—A nuclear magnetic resonance and dielectric spectroscopy studyPötzschner, B. / Mohamed, F. / Lichtinger, A. / Bock, D. / Rössler, E. A. et al. | 2015
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Erratum: “Phase diagram of mixtures of colloids and polymers in the thermal crossover from good to θ solvent” [J. Chem. Phys. 141, 024902 (2014)]D’Adamo, Giuseppe / Pelissetto, Andrea / Pierleoni, Carlo et al. | 2015
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Resummation of divergent perturbation series: Application to the vibrational states of H2CO moleculeDuchko, A. N. / Bykov, A. D. et al. | 2015
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Gaussian process model for extrapolation of scattering observables for complex molecules: From benzene to benzonitrileCui, Jie / Li, Zhiying / Krems, Roman V. et al. | 2015
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On the nature of the molecular ordering of water in aqueous DMSO mixturesPerera, Aurélien / Mazighi, Redha et al. | 2015
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Computational phase diagrams of noble gas hydrates under pressureTeeratchanan, Pattanasak / Hermann, Andreas et al. | 2015
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Opening the way to molecular cycloaddition of large molecules on supported siliceneStephan, Régis / Hanf, Marie-Christine / Sonnet, Philippe et al. | 2015
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Erratum: “Average local ionization energy generalized to correlated wavefunctions” [J. Chem. Phys. 141, 084107 (2014)]Ryabinkin, Ilya G. / Staroverov, Viktor N. et al. | 2015
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Thermal conductivity of penta-graphene from molecular dynamics studyXu, Wen / Zhang, Gang / Li, Baowen et al. | 2015
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An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing unitsSnyder, James W. / Hohenstein, Edward G. / Luehr, Nathan / Martínez, Todd J. et al. | 2015
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Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperaturesFranco-Pérez, Marco / Gázquez, José L. / Ayers, Paul W. / Vela, Alberto et al. | 2015
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Symmetry of extremely floppy molecules: Molecular states beyond rotation-vibration separationSchmiedt, Hanno / Schlemmer, Stephan / Jensen, Per et al. | 2015
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Numerical simulations of bijel morphology in thin films with complete surface wettingCarmack, Joseph M. / Millett, Paul C. et al. | 2015
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Transport coefficients of helium-argon mixture based on ab initio potentialSharipov, Felix / Benites, Victor J. et al. | 2015
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Resonance Raman spectra of organic molecules absorbed on inorganic semiconducting surfaces: Contribution from both localized intramolecular excitation and intermolecular charge transfer excitationYe, ChuanXiang / Zhao, Yi / Liang, WanZhen et al. | 2015
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Fluctuations of local electric field and dipole moments in water between metal wallsTakae, Kyohei / Onuki, Akira et al. | 2015
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Hydrogen-bond vibrational and energetic dynamical properties in sI and sII clathrate hydrates and in ice Ih: Molecular dynamics insightsChakraborty, Somendra Nath / English, Niall J. et al. | 2015
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Dynamics of homogeneous nucleationToxvaerd, Søren et al. | 2015
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Exchange splitting of the interaction energy and the multipole expansion of the wave functionGniewek, Piotr / Jeziorski, Bogumił et al. | 2015
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Rotational study of the CH4–CO complex: Millimeter-wave measurements and ab initio calculationsSurin, L. A. / Tarabukin, I. V. / Panfilov, V. A. / Schlemmer, S. / Kalugina, Y. N. / Faure, A. / Rist, C. / van der Avoird, A. et al. | 2015
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Ferrogels cross-linked by magnetic particles: Field-driven deformation and elasticity studied using computer simulationsWeeber, Rudolf / Kantorovich, Sofia / Holm, Christian et al. | 2015
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Picosecond dissociation of amyloid fibrils with infrared laser: A nonequilibrium simulation studyHoang Viet, Man / Derreumaux, Philippe / Li, Mai Suan / Roland, Christopher / Sagui, Celeste / Nguyen, Phuong H. et al. | 2015
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Theoretical studies for the N2–N2O van der Waals complex: The potential energy surface, intermolecular vibrations, and rotational transition frequenciesZheng, Rui / Zheng, Limin / Lu, Yunpeng / Yang, Minghui et al. | 2015
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Peculiarities of high-overtone transition probabilities in carbon monoxide revealed by high-precision calculationMedvedev, Emile S. / Meshkov, Vladimir V. / Stolyarov, Andrey V. / Gordon, Iouli E. et al. | 2015