Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction

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

doi:10.1080/00268979909482996

Cited by 55 publications

(56 citation statements)

References 30 publications

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“…For the TD-DFT part, we have selected the M06-2X functional [56] and used the so-called ultrafine pruned (99,590) grid. The scaled opposite spin CIS(D) [SOS-CIS(D)] [24], SOS-CIS(D0) [57], ADC(2) [7] and SOS-ADC(2) [8,9] transition energies were determined with the Q-Chem package using the Resolution of the Identity (RI) scheme [58,59]. For the most demanding cases, TURBOMOLE was also used to perform some ADC(2) calculations [60].…”

Section: Methodsmentioning

confidence: 99%

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

2015

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International audienceAiming to pinpoint an atomic basis set providing accurate transition energies at a minimal computational cost, we investigate the evolution with basis set size of the energy of low-lying excited states in nine representative conjugated dyes with a wide panel of theoretical approaches, namely TD-DFT, SOPPA, ADC(2), CIS(D), CC2, EOM-CCSD, as well as several scaled opposite spin variants, namely SOS-CIS(D), SOS-CIS(D0) and SOS-ADC(2). At the exception of TD-DFT that displays the lowest basis set dependence, it turns out that the changes obtained when increasing the size of the basis set are rather independent of the selected wavefunction model, but strongly change according to the nature of the excited state considered. Reasonable compromises between accuracy and computational burden can be attained with 6-311+G(2d,p) that allows much faster calculations than the typical reference basis set, namely aug-cc-pVTZ, for an average loss of accuracy limited to ca. 0.02 eV

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Section: Methodsmentioning

confidence: 99%

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

2015

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“…Vertical excitation energies for all systems were calculated using the configuration interaction singles (CIS) with perturbative second order corrections (CIS(D)). 50 30 CIS states were included in the calculation to ensure that the CT states are present. Even though this approach is not as accurate as ADC(2) it shows similar qualitative results as will be discussed below.…”

Section: Methodsmentioning

confidence: 99%

Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue

Nguyen

Spata

Matsika

2016

Phys. Chem. Chem. Phys.

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The photophysical behavior of pyrrolocytosine (PC), a fluorescent base analogue of cytosine, has been investigated using theoretical approaches. The similarities between the PC and cytosine structures allow PC to maintain the pseudo-Watson–Crick base-pairing arrangement with guanine. Cytosine, similar to the other natural nucleobases, is practically non-fluorescent, because of ultrafast radiationless decay occurring through conical intersections. PC displays a much higher fluorescence quantum yield than cytosine, making it an effective fluorescent marker to study the structure, function, and dynamics of DNA/RNA complexes. Similar to 2-aminopurine, a constitutional isomer of adenine that base-pairs with thymine, PC's fluorescence is quenched when it is incorporated into a dinucleotide or a trinucleotide. In this work we examine the photophysical properties of isolated PC, microhydrated PC, as well as, complexes where PC is either base-stacked or hydrogen-bonded with guanine. Our results indicate that hydration affects the radiationless decay pathways in PC by destabilizing conical intersections. The calculations of dimers and trimers show that the radiative decay is affected by π stacking, while the presence of charge transfer states between PC and guanine may contribute to radiationless decay.

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“…The CIS method is in widespread use. However, it is known to give an insufficient description in many applications [26], and we include the comparison to show that the ROKS/ROSS, and TDDFT methods are generally superior to the CIS method, with a smaller and comparable computational effort, respectively. Accurate excited state geometries are not easily accessible in experiment.…”

Section: Adiabatic Energiesmentioning

confidence: 99%

Excited state geometries within time-dependent and restricted open-shell density functional theories

Odelius

Laikov

Hutter

2003

Journal of Molecular Structure: THEOCHEM

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Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction

Cited by 55 publications

References 30 publications

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes

Photophysical properties of pyrrolocytosine, a cytosine fluorescent base analogue

Excited state geometries within time-dependent and restricted open-shell density functional theories

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