A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals

Head‐Gordon, Martin; Maurice, David; Oumi, Manabu

doi:10.1016/0009-2614(95)01111-l

Cited by 176 publications

(127 citation statements)

References 20 publications

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“…25 In the CIS method, the excited state wave function is represented as a linear combination of all singly excited determinants with a determinant composed of Hartree-Fock orbitals as a reference. The CIS method is mostly of qualitative value as Ϸ1 eV overestimations in the excitation energies are common.…”

Section: Introductionmentioning

confidence: 99%

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Electronic structure and excitations in oligoacenes from ab initio calculations

Kadantsev¹,

Stott²,

Rubio³

2006

The Journal of Chemical Physics

112

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Oligoacenes C 4n+2 H 2n+4 ͑n =2, ... ,6͒ are studied using a variety of ab initio methods. Density functional theory ͑DFT͒ optimized geometries were in good agreement with experiment. Vertical and adiabatic ionization potentials and electron affinities were computed with DFT and it was found that standard exchange-correlation ͑xc͒ functionals underestimate ionization potentials in oligoacenes. Possible reasons for this underestimation are discussed. Low lying electronic excitations were computed using time-dependent density functional theory, configuration interaction singles, and configuration interaction singles with approximate treatment of doubles. In agreement with earlier work, time-dependent DFT in conjunction with standard xc-energy functionals substantially underestimates the lowest ͑p͒ singlet-singlet electronic transition.

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Section: Introductionmentioning

confidence: 99%

“…The CIS method is mostly of qualitative value as Ϸ1 eV overestimations in the excitation energies are common. However, when CIS is corrected using second-order perturbation theory, 25 the errors in the excitation energies are substantially reduced.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and excitations in oligoacenes from ab initio calculations

Kadantsev¹,

Stott²,

Rubio³

2006

The Journal of Chemical Physics

112

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“…[36][37][38][39][40][41][42] Closely related to the single-reference coupled-cluster theories is the symmetry-adapted cluster configuration interaction (SAC-CI) approach [43] and approximate coupled-cluster schemes of second or third order (CC2, CC3). [44][45][46][47] A perturbative correction to CIS (see below) is the CIS(D) approach, [48][49][50] which approximately introduces effects of double excitations for the excited states in a noniterative scheme very similar to the Møller-Plesset perturbation theory of second order (MP2), in which doubly excited states are coupled to the ground state. Propagator theories emerging from the Green's function formalism, such as the algebraic diagrammatic construction (ADC) scheme, [51][52][53][54] also provide an elegant route to the calculation of excited-state properties.…”

Section: Wavefunction-based Ab Initio Methodsmentioning

confidence: 99%

Quantum Chemical Methods for the Investigation of Photoinitiated Processes in Biological Systems: Theory and Applications

Dreuw

2006

ChemPhysChem

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With the advent of modern computers and advances in the development of efficient quantum chemical computer codes, the meaningful computation of large molecular systems at a quantum mechanical level became feasible. Recent experimental effort to understand photoinitiated processes in biological systems, for instance photosynthesis or vision, at a molecular level also triggered theoretical investigations in this field. In this Minireview, standard quantum chemical methods are presented that are applicable and recently used for the calculation of excited states of photoinitiated processes in biological molecular systems. These methods comprise configuration interaction singles, the complete active space self-consistent field method, and time-dependent density functional theory and its variants. Semiempirical approaches are also covered. Their basic theoretical concepts and mathematical equations are briefly outlined, and their properties and limitations are discussed. Recent successful applications of the methods to photoinitiated processes in biological systems are described and theoretical tools for the analysis of excited states are presented.

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“…Concluding remarks are given at the end of each section. the CIS [63] and CIS(D) [64,65] levels with the 6-311++G(d,p) basis set. The calculations were performed for the five lowest singlet excited states of benzoic acid dimer starting from the C 2h ground state geometry optimized at B3LYP/6-311++G(d,p) level.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

Wójcik

Boczar

Boda

2012

Journal of Atomic, Molecular, and Optical Physics

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Theoretical model for vibrational interactions in the hydrogen-bonded benzoic acid dimer is presented. The model takes into account anharmonic-type couplings between the high-frequency O-H and the low-frequency O· · · O stretching vibrations in two hydrogen bonds, resonance interactions between two hydrogen bonds in the dimer, and Fermi resonance between the O-H stretching fundamental and the first overtone of the O-H in-plane bending vibrations. The model is used for theoretical simulation of the O-H stretching IR absorption bands of benzoic acid dimers in the gas phase in the first excited singlet state. Ab initio CIS and CIS(D)/CIS/6-311++G(d,p) calculations have been carried out in theÃ state of tropolone. The grids of potential energy surfaces along the coordinates of the tunneling vibration and the low-frequency coupled vibration have been calculated. Two-dimensional model potentials have been fitted to the calculated potential energy surfaces. The tunneling splittings for vibrationally excited states have been calculated and compared with the available experimental data. The model potential energy surfaces give good estimation of the tunneling splittings in the vibrationally ground and excited states of tropolone, and explain monotonic decrease in tunneling splittings with the excitation of low-frequency out-of-plane modes and increase of the tunneling splittings with the excitation of low-frequency planar modes.

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A perturbative correction to restricted open shell configuration interaction with single substitutions for excited states of radicals

Cited by 176 publications

References 20 publications

Electronic structure and excitations in oligoacenes from ab initio calculations

Electronic structure and excitations in oligoacenes from ab initio calculations

Quantum Chemical Methods for the Investigation of Photoinitiated Processes in Biological Systems: Theory and Applications

Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

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