scholarly journals Near-Exact CASSCF-Level Geometry Optimization with a Large Active Space using Adaptive Sampling Configuration Interaction Self-Consistent Field Corrected with Second-Order Perturbation Theory (ASCI-SCF-PT2)

2021 ◽  
Author(s):  
Jae Woo Park
Keyword(s):  
Perturbation Theory ◽  
Configuration Interaction ◽  
Adaptive Sampling ◽  
Geometry Optimization ◽  
Order Perturbation ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Second Order Perturbation Theory
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