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http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/19102Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Manohar, Prashant Uday | - |
| dc.date.accessioned | 2025-07-29T10:25:07Z | - |
| dc.date.available | 2025-07-29T10:25:07Z | - |
| dc.date.issued | 2025-01 | - |
| dc.identifier.uri | https://arxiv.org/abs/2501.07159 | - |
| dc.identifier.uri | http://dspace.bits-pilani.ac.in:8080/jspui/handle/123456789/19102 | - |
| dc.description.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. | en_US |
| dc.language.iso | en | en_US |
| dc.subject | Chemistry | en_US |
| dc.subject | Equation-of-motion coupled-cluster (EOM-CC) | en_US |
| dc.subject | EOM-CCSDT | en_US |
| dc.subject | Doubly ionized states (DIP) | en_US |
| dc.title | Equation-of-motion coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: a computational implementation | en_US |
| dc.type | Preprint | en_US |
| Appears in Collections: | Department of Chemistry | |
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