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Letteratura scientifica selezionata sul tema "Multirefence methods"

Autore: Grafiati

Pubblicato: 13 aprile 2024

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Articoli di riviste sul tema "Multirefence methods"

1

Khedkar, Abhishek, and Michael Roemelt. "Modern multireference methods and their application in transition metal chemistry." Physical Chemistry Chemical Physics 23, no. 32 (2021): 17097–112. http://dx.doi.org/10.1039/d1cp02640b.

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2

Kong, Liguo. "Orbital invariance issue in multireference methods." International Journal of Quantum Chemistry 110, no. 14 (2009): 2603–13. http://dx.doi.org/10.1002/qua.22401.

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3

Waigum, A., J. A. Black, and A. Köhn. "A generalized hybrid scheme for multireference methods." Journal of Chemical Physics 155, no. 20 (2021): 204106. http://dx.doi.org/10.1063/5.0067511.

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4

Shiozaki, Toru, and Wataru Mizukami. "Relativistic Internally Contracted Multireference Electron Correlation Methods." Journal of Chemical Theory and Computation 11, no. 10 (2015): 4733–39. http://dx.doi.org/10.1021/acs.jctc.5b00754.

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5

Harding, Lawrence B., Stephen J. Klippenstein, and James A. Miller. "Kinetics of CH + N2Revisited with Multireference Methods." Journal of Physical Chemistry A 112, no. 3 (2008): 522–32. http://dx.doi.org/10.1021/jp077526r.

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6

de Souza, Jhonathan Rosa, Matheus Morato F. de Moraes, Yuri Alexandre Aoto, and Paula Homem-de-Mello. "Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin." Physical Chemistry Chemical Physics 22, no. 41 (2020): 23886–98. http://dx.doi.org/10.1039/d0cp04699j.

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7

Ruttink, Paul J. A. "On the Size Consistency of Multireference CEPA Methods." Collection of Czechoslovak Chemical Communications 70, no. 5 (2005): 638–56. http://dx.doi.org/10.1135/cccc20050638.

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Abstract (sommario):

The size consistency of various multireference coupled electron pair approaches (MRCEPA) is analysed. These methods include the MRCEPA0, MR averaged coupled pair functional (MR-ACPF), MR averaged quadratic coupled cluster (MR-AQCC), MR (singles and doubles) CEPA (MRDCEPA) and the recently proposed MR averaged CEPA (MR-ACEPA) methods. Test calculations on the O2 dimer show that a correct treatment of the variationally included (VI) terms such as in the MRDCEPA and MR-ACEPA methods is necessary for obtaining nearly size-consistent results. On the other hand, the results strongly suggest that it is impossible to obtain exact size consistency with any method employing the diagonal shift formalism. The analysis also shows that the size consistency error is not significantly affected by the exclusion principle violating (EPV) terms.

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8

So/lling, Theis I., David M. Smith, Leo Radom, Mark A. Freitag, and Mark S. Gordon. "Towards multireference equivalents of the G2 and G3 methods." Journal of Chemical Physics 115, no. 19 (2001): 8758–72. http://dx.doi.org/10.1063/1.1411998.

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9

Park, Jae Woo, Rachael Al-Saadon, Matthew K. MacLeod, Toru Shiozaki, and Bess Vlaisavljevich. "Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces." Chemical Reviews 120, no. 13 (2020): 5878–909. http://dx.doi.org/10.1021/acs.chemrev.9b00496.

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10

Segarra-Martí, Javier, and Pedro B. Coto. "A theoretical study of the intramolecular charge transfer in 4-(dimethylamino)benzethyne." Phys. Chem. Chem. Phys. 16, no. 46 (2014): 25642–48. http://dx.doi.org/10.1039/c4cp03436h.

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