EOMCC over excited state Hartree-Fock solutions (ESHF-EOMCC): An efficient approach for the entire ground state potential energy curves of higher-order bonds
The equation-of-motion coupled cluster (EOMCC) method based on the excited state Hartree-Fock (ESHF) solutions is shown to be appropriate for computing the entire ground state potential energy curves of strongly correlated higher-order bonds. The new approach is best illustrated for the homolytic di...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2015-08-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.4928735 |