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Accurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules

  1. NázovAccurate excited-state geometries: a CASPT2 and coupled-cluster reference database for small molecules
    Aut.údajeŠimon Budzák, Giovanni Scalmani, Denis Jacquemin
    Autor Budzák Šimon 1982- (40%) UMBFP08 - Katedra chémie
    Spoluautori Scalmani Giovanni (20%)
    Jacquemin Denis (40%)
    Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 13, no. 12 (2017), pp. 6237-6252. - Washington : The American Chemical Society, 2017
    Kľúč.slová excitované stavy   predpovede geometrií   metódy spriahnutých klastrov   CASPT2  
    Jazyk dok.angličtina
    KrajinaSpojené štáty
    Systematika 54
    Kategória publikačnej činnosti ADC
    Číslo archívnej kópie41443
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    CAYLAK, Onur - BAUMEIER, Bjorn. Excited-state geometry optimization of small molecules with many-body green's functions theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2021, vol. 17, no. 2, pp. 879-888.
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    PARK, Jae Woo - AL-SAADON, Rachael - MACLEOD, Matthew K. - SHIOZAKI, Toru - VLAISAVLJEVICH, Bess. Multireference electron correlation methods : journeys along potential energy surfaces. In Chemical reviews. ISSN 0009-2665, 2020, vol. 120, no. 13, pp. 5878-5909.
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    FANG, Changfeng - DURBEEJ, Bo. Calculation of free-energy barriers with TD-DFT : a case study on excited-state proton transfer in indigo. In Journal of physical chemistry A. ISSN 1089-5639, 2019, vol. 123, no. 40, pp. 8485-8495.
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    BIJINA, Padinjare Veetil - SURESH, Cherumuttathu H. Hidden dicarbene nature of acetylenes and captodative bonding on carbon. In ChemPhysChem. ISSN 1439-4235, 2018, vol. 19, no. 23, pp. 3266-3272.
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    ROBINSON, David. Comparison of the transition dipole moments calculated by TDDFT with high level wave function theory. In Journal of chemical theory and computation. ISSN 1549-9618, 2018, vol. 14, no. 10, pp. 5303-5309.
    MESTER, David - NAGY, Peter R. - KALLAY, Mihaly. Reduced-cost second-order algebraic-diagrammatic construction method for excitation energies and transition moments. In Journal of chemical physics. ISSN 0021-9606, 2018, vol. 148, no. 9, pp. [1-17].
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