Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azonnethane

Gaenko Alexander; DeFusco Albert; Varganov Sergey A.; Martinez Todd J.; Gordon Mark S.

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Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azonnethane

机译：GAMESS中从头算的多重生成方法与电子结构方法的接口：反式偶氮乙烷的光衰

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This work presents a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane, using the ab initio multiple spawning (AIMS) program that has been interfaced with the General Atomic and Molecular Electronic Structure System (GAMESS) quantum chemistry package for on-the-fly electronic structure evaluation. The interface strategy is discussed, and the capabilities of the combined programs are demonstrated with a nonadiabatic molecular dynamics study of the nonradiative decay of photoexcited trans-azomethane. Energies, gradients, and nonadiabatic coupling matrix elements were obtained with the state-averaged complete active space self-consistent field method, as implemented in GAMESS. The influence of initial vibrational excitation on the outcome of the photoinduced isomerization is explored. Increased vibrational excitation in the CNNC torsional mode shortens the excited state lifetime. Depending on the degree of vibrational excitation, the excited state lifetime varies from similar to 60200 fs. These short lifetimes are in agreement with time-resolved photoionization mass spectroscopy experiments.

机译：这项工作使用了从头算多次生成（AIMS）程序，对光激发的反式偶氮甲烷的非辐射衰变进行了非绝热分子动力学研究，该程序已与通用原子和分子电子结构系统（GAMESS）量子化学软件包进行了接口，可用于飞行中的电子结构评估。讨论了界面策略，并通过对光激发反式偶氮甲烷的非辐射衰变的非绝热分子动力学研究证明了组合程序的功能。能量，梯度和非绝热耦合矩阵元素是使用GAMESS中实现的状态平均完整活动空间自洽场方法获得的。探索了初始振动激发对光致异构化结果的影响。 CNNC扭转模式下增加的振动激发会缩短激发态寿命。取决于振动激发的程度，激发态的寿命从大约60200 fs变化。这些短的寿命与时间分辨的光电离质谱实验一致。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2014年第46期|共7页
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Gaenko Alexander; DeFusco Albert; Varganov Sergey A.; Martinez Todd J.; Gordon Mark S.;
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1. Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azonnethane [J] . Gaenko Alexander, DeFusco Albert, Varganov Sergey A., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2014,第46期

机译：GAMESS中从头算的多重生成方法与电子结构方法的接口：反式偶氮乙烷的光衰
2. An Accurate Quantum-Based Approach to Explicit Solvent Effects: Interfacing the General Effective Fragment Potential Method with Ab Initio Electronic Structure Theory [J] . Sattasathuchana Tosaporn, Xu Peng, Gordon Mark S. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2019,第39期

机译：基于精确的溶剂效应的基于量子的方法：在AB Initio电子结构理论中接通一般有效碎片电位方法
3. Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures [J] . Tocci Gabriele, Joly Laurent, Michaelides Angelos Nano letters . 2014,第12期

机译：从头算方法，水对石墨烯和六方氮化硼的摩擦：尽管界面结构非常相似，滑移也非常不同
4. Ab Initio Electronic Structure Methods in Parallel Computers [C] . International workshop on applied parallel computing . 1998

机译：并行计算机中的AB Initio电子结构方法
5. Advancing Ab Initio Electronic Structure Theory and Computational Methods for Excited State Molecular Dynamics [D] . Song, Chenchen. 2018

机译：推进AB Initio电子结构理论和兴奋状态分子动力学的计算方法
6. Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program [O] . Casper Steinmann, Kristoffer L. Blædel, Anders S. Christensen, -1

机译：GAMESS程序中可极化的连续介质模型与半经验方法的接口
7. Friction of Water on Graphene and Hexagonal Boron Nitride from ab initio Methods: Very Different Slippage Despite Very Similar Interface Structures [O] . Tocci, Gabriele, Joly, Laurent, Michaelides, Angelos 2015

机译：从一开始就对石墨烯和六方氮化硼上的水的摩擦方法：尽管非常相似的界面结构，但是非常不同的滑动
8. MSRC Ab Initio Methods Benchmark Suite: A measurement of hardware and software performance in the area of electronic structure methods [R] . Feller, D. F. 1993

机译：msRC ab Initio methods Benchmark suite：衡量电子结构方法领域的硬件和软件性能

Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azonnethane

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