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Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O ( r 6 ) to O ( r 4 )
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July 2014 |
Systematic optimization of long-range corrected hybrid density functionals
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February 2008 |
Benchmarking the performance of spin-component scaled CC2 in ground and electronically excited states
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January 2008 |
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)
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August 2016 |
Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems
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June 2018 |
The complete active space SCF method in a fock-matrix-based super-CI formulation
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March 1980 |
α-CASSCF: An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces
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May 2017 |
Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations
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June 2016 |
Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
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January 2008 |
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
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May 2003 |
Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
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December 2016 |
Singlet–Triplet Energy Gaps for Diradicals from Particle–Particle Random Phase Approximation
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April 2015 |
Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction
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July 2018 |
Theoretical Studies of Electronically Excited States of Molecular Systems Using Multiconfigurational Perturbation Theory
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February 1999 |
Theoretical study of the photodissociation dynamics of ClOOCl
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January 2001 |
Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
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Density-functional exchange-energy approximation with correct asymptotic behavior
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Configuration Interaction-Corrected Tamm–Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections
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January 2014 |
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
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July 2017 |
Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle–Particle Random Phase Approximation
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May 2018 |
Understanding band gaps of solids in generalized Kohn–Sham theory
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March 2017 |
An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
Optimization of Semiempirical Quantum Chemistry Methods via Multiobjective Genetic Algorithms: Accurate Photodynamics for Larger Molecules and Longer Time Scales
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June 2007 |
A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
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October 1999 |
A new mixing of Hartree–Fock and local density‐functional theories
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January 1993 |
Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces
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December 2015 |
Benchmark tests and spin adaptation for the particle-particle random phase approximation
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November 2013 |
Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials
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October 2017 |
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
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April 2008 |
Combining Wave Function Methods with Density Functional Theory for Excited States
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April 2018 |
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
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August 1992 |
Time-Dependent Density Functional Response Theory for Molecules
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Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
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June 2017 |
Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory †
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November 2007 |
Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory
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February 2017 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Linear-response time-dependent density-functional theory with pairing fields
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May 2014 |
Assessment of the Potential Energy Hypersurfaces in Thymine within Multiconfigurational Theory: CASSCF vs. CASPT2
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December 2016 |
Conical intersections and double excitations in time-dependent density functional theory
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March 2006 |
Excited state direct dynamics of benzene with reparameterized multi-reference semiempirical configuration interaction methods
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September 2004 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005 |
Ultrafast internal conversion in ethylene. I. The excited state lifetime
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June 2011 |
Density‐functional thermochemistry. III. The role of exact exchange
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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November 2005 |
The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
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January 2013 |
Turbomole
- Furche, Filipp; Ahlrichs, Reinhart; Hättig, Christof
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 2
https://doi.org/10.1002/wcms.1162
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July 2013 |
Role of Rydberg States in the Photochemical Dynamics of Ethylene
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December 2011 |
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states
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February 2009 |
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base
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November 2015 |
Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles
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September 2013 |
Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
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September 2013 |
Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies
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September 2014 |
The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
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December 2008 |
Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
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November 2012 |
The Simplest Possible Approach for Simulating S 0 – S 1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration
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May 2019 |
Spin-restricted ensemble-referenced Kohn-Sham method: basic principles and application to strongly correlated ground and excited states of molecules
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November 2014 |
Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics
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September 2009 |
The spin-flip extended single excitation configuration interaction method
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August 2008 |
On-the-Fly CASPT2 Surface-Hopping Dynamics
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July 2017 |
Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation
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December 2013 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
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December 2009 |
Competitive Decay at Two- and Three-State Conical Intersections in Excited-State Intramolecular Proton Transfer
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April 2005 |
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
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March 2003 |
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
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April 2003 |
Excited states using the simplified Tamm–Dancoff-Approach for range-separated hybrid density functionals: development and application
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January 2014 |
Crossing conditions in coupled cluster theory
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October 2017 |
Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation
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November 2018 |
Density-functional theory of the superconducting state
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January 1991 |
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems
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March 2017 |
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
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August 2009 |
The DFT/MRCI method
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July 2018 |
Dual-Functional Tamm–Dancoff Approximation: A Convenient Density Functional Method that Correctly Describes S 1 /S 0 Conical Intersections
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April 2017 |
Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation
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May 2014 |
Can coupled-cluster theory treat conical intersections?
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July 2007 |
State-interaction pair-density functional theory
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July 2018 |
Nature of ground and electronic excited states of higher acenes
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August 2016 |
Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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March 2009 |
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
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April 1994 |
Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations
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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
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A correlation-energy density functional for multideterminantal wavefunctions
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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