Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
نویسندگان
چکیده
منابع مشابه
Energies of low-lying excited states of linear polyenes.
Room temperature absorption and emission spectra of the all-trans isomers of decatetraene, dodecapentaene, tetradecahexaene, and hexadecaheptaene have been obtained in a series of nonpolar solvents. The resolved vibronic features in the optical spectra of these model systems allow the accurate determination of S(0) (1(1)A(g)(-)) --> S(2) (1(1)B(u)(+)) and S(1) (2(1)A(g)(-)) --> S(0) (1(1)A(g)(-...
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The ground and lowest three adiabatic excited states of methylene are computed using the variational Monte Carlo and diffusion Monte Carlo (DMC) methods using progressively larger Jastrow-Slater multideterminant complete active space (CAS) wave functions. The highest of these states has the same symmetry, (1)A(1), as the first excited state. The DMC excitation energies obtained using any of the...
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The self-consistent size consistent on a complete active space singly and doubly configuration interaction ~SC!CAS-SDCI method is applied to excited states. The (SC) correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to a...
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For chemically accurate excited state energies, one is forced to include electron-electron correlation at a level of theory significantly higher than configuration interaction singles (CIS). Post-CIS corrections do exist, but most often, if they are computationally inexpensive, these methods rely on perturbation theory. At the same time, inexpensive variational post-CIS methods would be ideal s...
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We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H3, including a crossing with the ground state, can be accurately reproduced using a small fraction of the full configuration interaction (FCI) space. A recently introduced error measure for pot...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2018
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.8b01554