Analytic Gradients for Selected Configuration Interaction
Author:
Affiliation:
1. Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, EH14 4AS, United Kingdom
Funder
Engineering and Physical Sciences Research Council
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01062
Reference58 articles.
1. Adaptive multiconfigurational wave functions
2. Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
3. Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
4. A deterministic alternative to the full configuration interaction quantum Monte Carlo method
5. Selected configuration interaction method using sampled first-order corrections to wave functions
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