Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework

Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems and was recently adapted for use as an active space solver and combined with orbital optimization. In this work, we detail an approach within FCIQMC to allow...

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Veröffentlicht in:	The Journal of chemical physics 2020-02, Vol.152 (5), p.054101-054101
Hauptverfasser:	Anderson, Robert J., Shiozaki, Toru, Booth, George H.
Format:	Artikel
Sprache:	eng
Schlagworte:	Configuration interaction Convergence Optimization Organic chemistry Perturbation theory Sampling
Online-Zugang:	Volltext
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