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Updated: Sep 10, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.5K

CASSCFの線形応答方程式のための2段階の前提条件

Benjamin Helmich-Paris1

  • 1Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

The journal of physical chemistry. A
|August 21, 2025
PubMed
まとめ

新しい2レベル戦略は,より重要な応答ベクトルのコンポーネントを近似することによって,CASSCFの計算を加速します. この方法は,量子化学のシミュレーション,特に複雑な分子システムの計算効率を大幅に高めます.

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