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Explicitly correlated F12 methods using CUSP conditions

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

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Ten-no, Seiichiro
Date: 2010 July 8
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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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
Document access: http://hdl.handle.net/10256.1/1731
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Explicitly correlated F12 methods using CUSP conditions
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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