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Multiconfigurational perturbation theory : Recent developments and applications

Defense Thèse de doctorat : Univ. Genève, 2010 - Sc. 4172 - 2010/01/08
Abstract Quantum chemical methods available today offer a great help in solving some key scientific questions. There has been an impressive development of new and efficient methods and the efforts are still ongoing both in method development and in applications. The synergy between these both is pushing the frontiers of computational chemistry. There are still limitations though and improvements can be made aiming at accurate computation by taking care of electron correlation. In this thesis, we have described an extension of the CASSCF/CASPT2 method, namely, the Restricted Active Space (RAS)SCF/RASPT2 method. The focus of this work is on the methodology involved in the development of RASPT2 method and on the detailed testing of this approach while studying various chemical problems. The potential of this new method is notable, in that RASPT2 extends the applicability of multiconfiguratonal procédures to new classes of problems that could not be treated so far.
Keywords Multiconfigurational Perturbation TheoryCASSCFCASPT2RASSCFRASPT2
URN: urn:nbn:ch:unige-51584
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MOUGHAL SHAHI, Abdul Rehaman. Multiconfigurational perturbation theory : Recent developments and applications. Université de Genève. Thèse, 2010. doi: 10.13097/archive-ouverte/unige:5158 https://archive-ouverte.unige.ch/unige:5158

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Deposited on : 2010-02-12

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