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Updated: Jul 6, 2025

Accurate Determination of the Equilibrium Surface Tension Values with Area Perturbation Tests
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Accurate Determination of the Equilibrium Surface Tension Values with Area Perturbation Tests

Published on: August 30, 2019

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走向一个随机的完整的活跃空间第二阶段扰动理论.

Arta A Safari1, Robert J Anderson1, Giovanni Li Manni1

  • 1Max-Planck-Institute for Solid State Research, 70569 Stuttgart, Germany.

The journal of physical chemistry. A
|December 28, 2023
PubMed
概括

引入了一种用于计算电子结构的新随机方法,即随机-完全活动空间二次扰动理论 (随机-CASPT2). 这种方法克服了精确量子化学计算的数值挑战,在二元体上证明了这一点.

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