scholarly journals Novel strategy to implement active-space coupled-cluster methods

2018 ◽  
Vol 148 (12) ◽  
pp. 124108
Author(s):  
Zoltán Rolik ◽  
Mihály Kállay
Keyword(s):  
Coupled Cluster ◽  
Active Space ◽  
Coupled Cluster Methods ◽  
Novel Strategy ◽  
Cluster Methods

Active-space coupled-cluster methods

2010 ◽  
Vol 108 (21-23) ◽  
pp. 2987-3015 ◽  
Author(s):  
Piotr Piecuch
Keyword(s):  
Coupled Cluster ◽  
Active Space ◽  
Coupled Cluster Methods ◽  
Cluster Methods

Cherrypicking Resolvents: A General Strategy for Convergent Coupled-Cluster Damped Response Calculations of Core-Level Spectra

2020 ◽  
Author(s):  
Kaushik Nanda ◽  
Anna Krylov
Keyword(s):  
Core Level ◽  
Coupled Cluster ◽  
General Strategy ◽  
Response Theory ◽  
X Ray ◽  
The Core ◽  
Coupled Cluster Methods ◽  
Valence States ◽  
Novel Strategy ◽  
Cluster Methods

Damped response theory calculations within the higher-level coupled cluster methods such as EOM-CCSD are typically divergent in the X-ray regime due to the coupling of response states with the valence ionization continuum. We provide a novel strategy for convergent response calculations in the X-ray regime within the damped response EOM-CCSD framework that include contributions from both the core and valence states to the response.

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