Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

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Performance of density functional theory for describing hetero-metallic active-site motifs for methane-to-methanol conversion in metal-exchanged zeolites

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

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2017年学术文章

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Pushing configuration-interact ...... y parallel MCSCF calculations.

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Pushing configuration-interact ...... y parallel MCSCF calculations.

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Pushing configuration-interact ...... y parallel MCSCF calculations.

@en

Pushing configuration-interact ...... y parallel MCSCF calculations.

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Pushing configuration-interact ...... y parallel MCSCF calculations.

@en

Pushing configuration-interact ...... y parallel MCSCF calculations.

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Pushing configuration-interact ...... ly parallel MCSCF calculations

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Dongxia Ma

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The density-matrix renormalization group

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

Utilizing high performance computing for chemistry: parallel computational chemistry.

Multiconfiguration self-consistent field and multireference configuration interaction methods and applications.

The density matrix renormalization group in quantum chemistry.

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study.

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH.

Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes.

Orbital optimization in the density matrix renormalization group, with applications to polyenes and beta-carotene.

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

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184111

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scholarly article

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10.1063/1.4989858

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English

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147

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Laura Gagliardi

Konstantinos D Vogiatzis

Jeppe Olsen

Wibe A de Jong

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2017-11-01T00:00:00Z

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29141437

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1707.04346

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

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Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations.

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P407

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