1731.mp4
seiichiro-ten-no.mp3
Explicitly correlated F12 methods using CUSP conditions
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dc.date.issued
2010-07-08
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Ten-no, S. (2010). Explicitly correlated F12 methods using CUSP conditions. A 'IX Girona Seminar'. Girona: Universitat. [Consulta 7 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1731
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dc.description.abstract
F12 methods based on the Slater-type geminal along with (complementary) auxiliary basis set ((C)ABS) or numerical quadratures (QD) for many-electron integrals lead to greatly improved
convergence of correlation energies. Moreover the use of the s- and p-wave cusp conditions for geminal amplitudes directly (SP-Ansatz) leads to numerically stable and computationally efficient methods. The SP-Ansatz is somethimes called as fixed amplitudes or diagonal orbital invariant Ansatz. We will discuss MP2-F12, CCSD(T)(F12) for the ground state energies, and several EOM-CCSD(F12) methods for various energy differences using cusp conditions
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1731.mp4
seiichiro-ten-no.mp3
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audio/mpeg
video/H263
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Anglès
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Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
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IX Girona Seminar
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Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
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dc.title
Explicitly correlated F12 methods using CUSP conditions
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Conferència/Classe
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Accés obert