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DIESEL-MP2: a new program to perform large-scale multireference-MP2 computations.

Patrick Musch·Bernd Engels
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Abstract

This article presents a new MR-MP2 code (Multi-Reference Møller-Plesset 2nd order) suitable for the computation MR-MP2 energies of extended systems with strong near degeneracy effects (e.g., open shell systems). It is based on the DIESEL program package developed by Hanrath and Engels. Due to improved algorithms the new code is able to handle systems with 400-500 basis functions and more than 100 electrons. The code is made for parallel computers with distributed memory, but can also be run on local machines. It possesses two integral interfaces (MOLCAS, TURBOMOLE). The algorithms are briefly introduced and timings for the Neocarzinostatin chromophore are presented. The efficiencies of the codes obtained with Intel or GNU compilers are compared.

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AlgorithmsElectronsMolecular StructureSoftwareSoftware DesignZinostatinJournal ArticleResearch Support, Non-U.S. Gov't

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BibTeXRIS

Patrick Musch, Bernd Engels. 2006-07-30. DIESEL-MP2: a new program to perform large-scale multireference-MP2 computations.. https://doi.org/10.1002/jcc.20416

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