The first excited singlet state of s-tetrazine: A theoretical analysis of some outstanding questions

Abstract

Articles you may be interested inA simple model of the HNCO (1 A′) excited state potential energy surface and a classical trajectory analysis of the vibrationally directed bondselected photodissociation

Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks

“…The focus of many previous theoretical studies has been on the accurate calculations of ground-state polarizabilities; 5,[9][10][11][12] few calculations for the excited-state polarizabilities have been reported. 4,[13][14][15][16][17][18][19][20][21] In some studies, calculations of the excitedstate static polarizabilities have been performed using the finite-field approach, i.e., by numerical differentiation of the excited-state energies or dipole moments under perturbing external electric fields. To list a few examples, finite-field excited-state polarizabilities have been reported by Sadlej, Urban, and co-workers using complete active space selfconsistent field (CASSCF) 13 and perturbation theory corrected CASSCF (CASPT2) 4 energies, by Medved et al using time-dependent density functional theory (TDDFT) energies, 14 and by Stanton and Gauss using equation-of-motion coupled-cluster with single and double substitutions (EOM-CCSD) dipole moments.…”

“…To list a few examples, finite-field excited-state polarizabilities have been reported by Sadlej, Urban, and co-workers using complete active space selfconsistent field (CASSCF) 13 and perturbation theory corrected CASSCF (CASPT2) 4 energies, by Medved et al using time-dependent density functional theory (TDDFT) energies, 14 and by Stanton and Gauss using equation-of-motion coupled-cluster with single and double substitutions (EOM-CCSD) dipole moments. 15 Despite their conceptual simplicity, there are several concerns associated with the finite-field approaches. First, finite-field calculations may suffer from numerical precision problems.…”

“…34 Finite-field calculations for the ground-and excited-state polarizabilities of s-tetrazine using the EOM-EE-CCSD dipole moments have also been reported by Stanton and Gauss. 15 The same authors also presented the derivations of the analytic first and second derivatives 35,36 of the EOM-EE-CCSD energies. Although implementations of the analytic gradients for the EOM-CC methods have been reported by several groups, 37,38 this work and Ref.…”

Anharmonic excited state frequencies of para-difluorobenzene, toluene and catechol using analytic RI-CC2 second derivatives

“…8 Coupled cluster methods for excited state properties have been developed extensively by Stanton and Gauss in the framework of equation of motion coupled cluster (EOM-CC) theory. [9][10][11] Benchmark studies, [12][13][14][15] found that EOM-CCSD ground and excited state harmonic frequencies agree with values derived from experiment with a root mean squared deviation (RMSD) of 20-30 cm À1 .…”

Complex Excited State Polarizabilities in the ADC/ISR Framework

“…Over the last decades, numerous quantum chemical methods have been employed for the calculation of frequency-dependent excited state polarizabilities, including wave function methods such as Hartree-Fock, 10,[14][15][16] coupled-cluster, 11,12,[17][18][19][20][21] and multi-reference approaches, 15,16,18,22 as well as DFT methods. 20,[23][24][25] Calculations of excited state C 6 dispersion coefficients are more scarce 24 and this property is also difficult to determine experimentally.…”