Toward large scale vibrational configuration interaction calculations

Neff, Michael; Rauhut, Guntram

doi:10.1063/1.3243862

Cited by 196 publications

(128 citation statements)

References 38 publications

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“…However, this approach is often disappointing and is hampered by the size of the systems. More accurate approaches [178,179] have also been tried, with some success, but have been confronted by the same large size issue.…”

Section: Vibrational Spectramentioning

confidence: 98%

Isolated Neutral Peptides

Gloaguen

Mons

2014

Topics in Current Chemistry

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This chapter examines the structural characterisation of isolated neutral amino-acids and peptides. After a presentation of the experimental and theoretical state-of-the-art in the field, a review of the major structures and shaping interactions is presented. Special focus is made on conformationally-resolved studies which enable one to go beyond simple structural characterisation; probing flexibility and excited-state photophysics are given as examples of promising future directions.

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Section: Vibrational Spectramentioning

confidence: 98%

Isolated Neutral Peptides

Gloaguen

Mons

2014

Topics in Current Chemistry

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“…In some cases anharmonic ZPEs were computed (more accurately) using the vibrational configuration interaction (VCI) [188] or second-order vibrational perturbation theory (VPT2) [189] methods. Some discussion regarding uncertainties in computed ZPEs can be found in work by Barone (2004) [190], [195], Kesharwanti et al (2015) [191], and references contained therein.…”

Section: Zero Point Energies and Vibrational Frequenciesmentioning

confidence: 99%

An Evaluation of Gas Phase Enthalpies of Formation for Hydrogen-Oxygen (HxOy) Species

Burgess¹

2016

J. RES. NATL. INST. STAN.

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We have compiled gas phase enthalpies of formation for nine hydrogen-oxygen species (HxOy) and selected recommended values for H, O, OH, H2O, HO2, H2O2, O3, HO3, and H2O3. The compilation consists of values derived from experimental measurements, quantum chemical calculations, and prior evaluations. This work updates the recommended values in the NIST-JANAF (1985) and Gurvich et al. (1989) thermochemical tables for seven species. For two species, HO3 and H2O3 (important in atmospheric chemistry) and not found in prior thermochemical evaluations, we also provide supplementary data consisting of molecular geometries, vibrational frequencies, and torsional potentials which can be used to compute thermochemical functions. For all species, we also provide supplementary data consisting of zero point energies, vibrational frequencies, and ion reaction energetics.

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“…This approach, being chosen for many applications due to its foreseeable computational cost and the promising results, is commonly abbreviated as second order perturbation theory augmented (PT2) VSCF or correlation-corrected (CC)-VSCF [8,22,23]. For cases where mode-mode correlations become large and where a mode-separated reference state might not suffice, techniques such as vibrational configuration interac-A c c e p t e d M a n u s c r i p t 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 tion (VCI) [24,25,26,27], vibrational multi-configurational self-consistent field (VMCSCF) [28,29] or vibrational coupled cluster (VCC) [30,31,32] have been established, representing today's state-of-the-art in anharmonic computational spectroscopy.…”

Section: Methodsmentioning

confidence: 99%