Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory
A nearly linear scaling implementation of coupled-cluster with singles and doubles excitations (CCSD) can be achieved by means of the domain-based local pair natural orbital (DLPNO) method. The combination of DLPNO-CCSD with implicit solvation methods allows the calculation of accurate energies and...
| Published in: | Journal of Computational Chemistry |
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| Main Authors: | , , |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
2021
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| Subjects: | |
| Online Access: | http://hdl.handle.net/21.11116/0000-0009-40F4-B |