Titlebook: New Horizons in Computational Chemistry Software; Michael Filatov,Cheol H. Choi,Massimo Olivucci Book 2022 The Editor(s) (if applicable) a

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2367-4067 deling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application.978-3-031-07660-2978-3-031-07658-9Series ISSN 2367-4067 Series E-ISSN 2367-4075

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Pavlo O Dral,Fuchun Ge,Bao Xin Xue,Yi-Fan Hou,Max Pinheiro Jr,Jianxing Huang,Mario Barbatti

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PURG

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Reaction Space Projector (ReSPer) for Visualizing Dynamic Reaction Routes Based on Reduced-Dimensio contribution ratios in the ability to visualize and the symmetry of the morphology of closed islands. In addition, the third application suggests the existence of boundaries that determine the selectivity in bifurcation reactions, which was discussed in the phase space. The ReSPer program is a vers

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NAST: Nonadiabatic Statistical Theory Package for Predicting Kinetics of Spin-Dependent Processes,ctronic structure methods, and employed to study slow nonadiabatic processes. The essential NAST input data include the nuclear Hessian at the reactant minimum, as well as the nuclear Hessians, energy gradients, and spin–orbit coupling at the minimum energy crossing point (MECP) between two states.

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,The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benc advantageous in the presence of near degeneracy. On the other hand, if the SDSCI procedure is repeated until convergence, we will have iterative CI (iCI), which can converge quickly from the above to the exact solutions (full CI) even when starting with a poor guess. When further combined with the