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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