Implementation of analytic gradients for CCSD and EOM-CCSD using Cholesky decomposition of the electron-repulsion integrals and their derivatives: Theory and benchmarks

2019 ◽  
Vol 151 (1) ◽  
pp. 014110 ◽  
Author(s):  
Xintian Feng ◽  
Evgeny Epifanovsky ◽  
Jürgen Gauss ◽  
Anna I. Krylov
Keyword(s):  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals

scholarly journals An efficient algorithm for Cholesky decomposition of electron repulsion integrals

2019 ◽  
Vol 150 (19) ◽  
pp. 194112 ◽  
Author(s):  
Sarai D. Folkestad ◽  
Eirik F. Kjønstad ◽  
Henrik Koch
Keyword(s):  
Efficient Algorithm ◽  
Cholesky Decomposition ◽  
Electron Repulsion ◽  
Electron Repulsion Integrals
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