Second-Order Complete Active Space Perturbation Theory (CASPT2) and N-Electron Valence State Perturbation Theory (NEVPT2) Based on Adaptive Sampling Configuration Interaction Self-Consistent Field (ASCI-SCF).

IF 5.7 1区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Chemical Theory and Computation Pub Date : 2025-05-19 DOI:10.1021/acs.jctc.5c00190

Kyeong Su Min,Jae Woo Park

引用次数: 0

Abstract

We have developed the second-order complete active space perturbation theory (CASPT2) and N-electron valence state perturbation theory (NEVPT2) based on the adaptive sampling configuration interaction self-consistent field (ASCI-SCF) reference function. Our method directly calculates the intermediate matrices needed for the CASPT2 and NEVPT2 calculations to reduce the memory required for storing the four-particle reduced density matrix (4RDM). To demonstrate the method's applicability, we evaluated the singlet-triplet gaps in several polyacenes and the potential energy curves of chromium dimer, in which the largest active space we tested was (34e,34o).

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基于自适应采样组态相互作用自一致场的二阶完全主动空间微扰理论（CASPT2）和n电子价态微扰理论（NEVPT2）。

我们建立了基于自适应采样组态相互作用自洽场参考函数的二阶完全主动空间微扰理论（CASPT2）和n电子价态微扰理论（NEVPT2）。我们的方法直接计算CASPT2和NEVPT2计算所需的中间矩阵，以减少存储四粒子简化密度矩阵（4RDM）所需的内存。为了证明该方法的适用性，我们评估了几种聚烯的单重态-三重态间隙和铬二聚体的势能曲线，其中我们测试的最大活性空间为（34e,34o）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Chemical Theory and Computation 化学-物理：原子、分子和化学物理

CiteScore

9.90

自引率

16.40%

发文量

568

审稿时长

1 months

期刊介绍： The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.