多次占用作为双重外效应的替代定义
Matheus Morato F de Moraes1, Yuri Alexandre Aoto1
1Center of Mathematics Computing and Cognition, Federal University of ABC (UFABC), Santo André, SP 09280-560, Brazil.
The journal of physical chemistry. A
|November 20, 2023
概括
准确的过渡金属化合物的理论建模是具有挑战性的,因为双d-shell效应. 本研究提出了一项新的定义和协议,以改善多引用计算,降低成本并提高这些关键化学系统的准确性.
科学领域:
- 理论化学 理论化学
- 计算化学的计算化学
- 量子化学 是一个量子化学.
背景情况:
- 第一排过渡金属化合物在化学中至关重要,但很难准确地建模.
- 挑战包括在激发状态计算中定义基态复数和收问题.
- 现有的多引用方法在这些系统中与双d效应作斗争.
研究的目的:
- 探索影响过渡金属系统的多引用计算的双D效应.
- 提出基于多个d占用性质的双d效应的替代定义.
- 开发一个协议,将这种效应纳入具有较小活跃空间的多引用计算中.
主要方法:
- 提出了对双d效应的另一种定义.
- 开发了一种协议,将这种效应纳入多引用计算中.
- 在案例研究中使用了铜模型系统及其铜子系统.
主要成果:
- 证明了对定性波函数分析的替代定义的实用性.
- 根据这个定义优化活动空间可以产生准确的相对能量.
- 成功降低了计算成本,同时保持了准确性.
结论:
- 拟议的多度占用性特征定义改善了波函数描述和相对能量精度.
- 这种方法为改进过渡金属化合物的理论建模提供了潜在的途径.
- 该协议可以提高准确性,并减少地面和激发电子结构计算的计算费用.
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