Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation

Manisha; Prashant Uday Manohar; Anna I Krylov

Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation

Chemical Physics 2025-01-14 v1

Authors: Manisha , Prashant Uday Manohar , Anna I Krylov

Abstract

We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These variants have been implemented within both the (conventional) double precision (DP) and the single precision (SP) algorithms and will be available in the upcoming major release of {\sl Q-CHEM}. We present here the programmable expressions and some pilot application of $CH_2$ for DIP and DEA EOM-CCSDT.

Keywords

equation-of-motion coupled-cluster double ionization two-electron attachment CCSDT computational chemistry

Cite

@article{arxiv.2501.07159,
  title  = {Equation-of-motion Coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: A Computational implementation},
  author = {Manisha and Prashant Uday Manohar and Anna I Krylov},
  journal= {arXiv preprint arXiv:2501.07159},
  year   = {2025}
}

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