Explicitly correlated F12 methods using CUSP conditions

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dc.contributor.author Ten-no, Seiichiro
dc.date.issued 2010-07-08
dc.identifier.citation 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
dc.identifier.uri http://hdl.handle.net/10256.1/1731
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
dc.format.mimetype audio/mpeg
dc.format.mimetype video/H263
dc.language.iso eng
dc.publisher Universitat de Girona. Departament de Química
dc.publisher Universitat de Girona. Institut de Química Computacional
dc.relation.ispartofseries IX Girona Seminar
dc.rights Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
dc.rights.uri http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
dc.subject Química quàntica -- Congressos
dc.subject Quantum chemistry -- Congresses
dc.title Explicitly correlated F12 methods using CUSP conditions
dc.type info:eu-repo/semantics/lecture


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