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http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/19102| Title: | Equation-of-motion coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: a computational implementation |
| Authors: | Manohar, Prashant Uday |
| Keywords: | Chemistry Equation-of-motion coupled-cluster (EOM-CC) EOM-CCSDT Doubly ionized states (DIP) |
| Issue Date: | Jan-2025 |
| 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 for DIP and DEA EOM-CCSDT. |
| URI: | https://arxiv.org/abs/2501.07159 http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/19102 |
| Appears in Collections: | Department of Chemistry |
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