The construction of semi-diabatic potential energy surfaces of excited states for use in excited state AIMD studies by the equation-of-motion coupled-cluster method (original ) (raw )Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene
Todd Martinez
Chemical Physics Letters, 2003
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Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene
Mario Barbatti , M. Barbatti , Maurizio Persico
Chemical Physics Letters, 2005
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Nonempirical Calculations on Excited States: The Ethylene Molecule
Thom Dunning
The Journal of Chemical Physics, 1967
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Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
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Journal of Physical Chemistry Letters, 2022
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Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy
António Varandas
Advances in Physical Chemistry, 2012
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Atomic Spectral Methods for Ab Initio Molecular Electronic Energy Surfaces: Transitioning From Small-Molecule to Biomolecular-Suitable Approaches
Michal Ben-Nun
The journal of physical chemistry. B, 2016
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Δ self-consistent field method to obtain potential energy surfaces of excited molecules on surfaces
Thomas Olsen
Physical Review B, 2008
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Excited State Energetics and Dynamics of Large Molecules, Complexes and Clusters
Uzi Even
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Constructing Potential Energy Surfaces for Polyatomic Systems: Recent Progress and New Problems
Jose Carlos Corchado
Advances in Physical Chemistry, 2012
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Ab initio equation-of-motion coupled-cluster molecular dynamics with ‘on-the-fly’ diabatization: the doublet-like feature in the photoabsorption spectrum of ethylene
Kyoung Baeck
Chemical Physics Letters, 2004
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A general approach to the potential energy functions of small polyatomic systems: Molecules and van der Waals molecules
António Varandas
Journal of Molecular Structure: THEOCHEM, 1985
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Relativistic coupled cluster theory for excited states at a general excitation rank : applications to diatomic molecules
Timo Fleig
2013
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Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
Leticia Gonzalez
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High-order determinantal equation-of-motion coupled-cluster calculations for electronic excited states
Rodney Bartlett
Chemical Physics Letters, 2000
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III. Density functional methods for excited States: Equilibrium structure and electronic spectra
Dmitrij Rappoport
Theoretical and Computational Chemistry, 2005
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Density functional methods for excited states: equilibrium structure and electronic spectra
Dmitrij Rappoport
2000
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Molecular dynamics in electronically excited states using time-dependent density functional theory
Ursula Rothlisberger
Molecular Physics, 2005
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Potential Energy Surfaces for Polyatomic Reaction Dynamics
麦达 宇
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Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes
Xinchuan Huang
The Journal of Physical Chemistry Letters, 2010
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Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
Kimihiko Hirao
Chemical Physics Letters, 2007
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Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces
Mario Barbatti , Joachim Paier
2004
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The construction and fitting of molecular potential energy surfaces and their use in vibration-rotation calculations
B. Sutcliffe
International Journal of Quantum Chemistry, 1986
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Nonadiabatic excited-state dynamics of aromatic heterocycles: toward the time-resolved simulation of nucleobases
Mario Barbatti
2008
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On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies
Evert Baerends
The Journal of Chemical Physics, 2002
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On the energies of low-lying excited electronic states of molecules
Nikitas Gidopoulos
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 2001
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Calculation of Excited States: Molecular Photophysics and Photochemistry on Display
Juan J. Serrano-Perez
Handbook of Computational Chemistry
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