Ítem
| Ten-no, Seiichiro | |
| 8 juliol 2010 | |
| 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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audio/mpeg video/H263 |
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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 | |
| http://hdl.handle.net/10256.1/1731 | |
| eng | |
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Universitat de Girona. Departament de Química Universitat de Girona. Institut de Química Computacional |
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| IX Girona Seminar | |
| Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa) | |
| http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca | |
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Química quàntica -- Congressos
Quantum chemistry -- Congresses |
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| Explicitly correlated F12 methods using CUSP conditions | |
| info:eu-repo/semantics/lecture | |
| DUGiMedia |
