On the vertical excitation energy of cyclopentadiene, J Chem Phys, vol.121, issue.11, pp.5236-5240, 2004. ,
The UV absorption of nucleobases: semiclassical ab initio spectra simulations, Phys Chem Chem Phys, vol.12, issue.19, pp.4959-4967, 2010. ,
Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation, J Chem Theory Comput, vol.9, issue.4, pp.2072-2082, 2013. ,
The IPEA dilemma in CASPT2, Chem Sci, vol.8, issue.2, pp.1482-1499, 2017. ,
Vibronic-structure tracking: A shortcut for vibrationally resolved UV/Vis-spectra calculations, J Chem Phys, vol.141, issue.16, p.164115, 2014. ,
A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures, J Phys Chem A, vol.120, issue.16, pp.2583-2590, 2016. ,
General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects, J Chem Theory Comput, vol.9, issue.9, pp.4097-4115, 2013. ,
Modeling multidimensional spectral lineshapes from first principles: application to water-solvated adenine, Faraday Discuss, 2020. ,
Finite temperature vibronic spectra of harmonic surfaces: a time-dependent coupled cluster approach, Mol Phys, vol.113, pp.3023-3030, 2015. ,
Effective Method to Compute Franck-Condon Integrals for Optical Spectra of Large Molecules in Solution, J Chem Phys, vol.126, issue.8, p.84509, 2007. ,
Vibronic spectra of organic electronic chromophores, RSC Advances, vol.4, issue.98, pp.55466-55472, 2014. ,
URL : https://hal.archives-ouvertes.fr/hal-02142373
Spectrum Simulation and Decomposition with Nuclear Ensemble: Formal Derivation and Application to Benzene, Furan and 2-Phenylfuran, Theor Chem Acc, vol.131, issue.6, p.1237, 2012. ,
Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3, J Chem Phys, vol.128, issue.13, p.134110, 2008. ,
The 2nd-Order Approximate Coupled-Cluster Singles and Doubles Model CC2, Chem Phys Lett, vol.243, issue.5-6, pp.409-418, 1995. ,
Transition Moments and Excited-State First-Order Properties in the Coupled-Cluster Model CC2 Using the Resolution-of-the-Identity Approximation, J Chem Phys, vol.117, issue.15, pp.6939-6951, 2002. ,
Gaussian Basis Sets for Use in Correlated Molecular Calculations, 1989. ,
The Atoms Boron Through Neon and Hydrogen, J Chem Phys, vol.90, issue.2, pp.1007-1023 ,
Beyond the Random-Phase Approximation: A New Approximation Scheme for the Polarization Propagator, Phys Rev A, vol.26, issue.5, pp.2395-2416, 1982. ,
Electronic-Structure Calculations on Workstation Computers -the Program System Turbomole, Chem Phys Lett, vol.162, issue.3, pp.165-169, 1989. ,
, , 2018.
, , 2014.
A Surface-Hopping Program for Nonadiabatic Molecular Dynamics, WIREs: Comp Mol Sci, vol.4, issue.8, pp.26-33 ,
, Spectra Simulation. Available for, 2019.
Energy distribution in selected fragment vibrations in dissociation processes in polyatomic molecules, J Chem Phys, vol.67, issue.4, pp.1462-1472, 1977. ,
Photodissociation Dynamics: Spectroscopy and Fragmentation of Small Polyatomic Molecules, 1995. ,
Time-Independent Approaches to Simulate Electronic Spectra Lineshapes: From Small Molecules to Macrosystems, Computational Strategies for Spectroscopy, pp.361-443, 2011. ,
The electronic states of pyrimidine studied by VUV photoabsorption and electron energy-loss spectroscopy, Phys Chem Chem Phys, vol.12, issue.25, pp.6717-6731, 2010. ,
Modern Optical Spectroscopy, 2007. ,