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| references [2025/12/05 13:07] – doll | references [2025/12/05 13:15] (current) – doll |
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| **Quasi-Variational Coupled-Cluster (QVCCD, OQVCCD, BQVCCD):**\\ | **Quasi-Variational Coupled-Cluster (QVCCD, OQVCCD, BQVCCD):**\\ |
| J. B. Robinson and P. J. Knowles, [[https://dx.doi.org/10.1063/1.3680560|J. Chem. Phys.]] **136**, 054114 (2012), doi:10.1063/1.3680560; J. B. Robinson and P. J. Knowles, [[https://dx.doi.org/10.1039/C2CP40698E|Phys. Chem. Chem. Phys.]] **14**, 6729-6732 (2012), doi:10.1039/C2CP40698E.\\ | J. B. Robinson and P. J. Knowles, [[https://dx.doi.org/10.1063/1.3680560|J. Chem. Phys.]] **136**, 054114 (2012) \\ |
| | J. B. Robinson and P. J. Knowles, [[https://dx.doi.org/10.1039/C2CP40698E|Phys. Chem. Chem. Phys.]] **14**, 6729-6732 (2012)\\ |
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| **Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD):**\\ | **Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD):**\\ |
| M. Schütz, [[https://dx.doi.org/10.1063/1.1323265|J. Chem. Phys.]] **113**, 9986 (2000).\\ | M. Schütz, [[https://dx.doi.org/10.1063/1.1323265|J. Chem. Phys.]] **113**, 9986 (2000).\\ |
| M. Schütz, [[https://dx.doi.org/10.1063/1.1470497|J. Chem. Phys.]] **116**, 8772 (2002).\\ | M. Schütz, [[https://dx.doi.org/10.1063/1.1470497|J. Chem. Phys.]] **116**, 8772 (2002).\\ |
| **OSV-LCCSD(T):** J. Yang, G. K. L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner, J. Chem. Phys. [[https://dx.doi.org/10.1063/1.3696963|J. Chem. Phys.]] **136**, 144105 (2012); M. Schütz, J. Yang, G. K. L. Chan, F. R. Manby, and H.-J. Werner [[https://dx.doi.org/10.1063/1.4789415|J. Chem. Phys.]] **138**, 054109 (2013).\\ | **OSV-LCCSD(T):** J. Yang, G. K. L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner, J. Chem. Phys. [[https://dx.doi.org/10.1063/1.3696963|J. Chem. Phys.]] **136**, 144105 (2012)\\ |
| | M. Schütz, J. Yang, G. K. L. Chan, F. R. Manby, and H.-J. Werner [[https://dx.doi.org/10.1063/1.4789415|J. Chem. Phys.]] **138**, 054109 (2013).\\ |
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| **close pair treatment beyond LMP2:** \\ | **close pair treatment beyond LMP2:** \\ |
| **Spin-orbit coupling:**\\ | **Spin-orbit coupling:**\\ |
| A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https://dx.doi.org/10.1080/00268970009483386|Mol. Phys.]] **98**, 1823 (2000).\\ | A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https://dx.doi.org/10.1080/00268970009483386|Mol. Phys.]] **98**, 1823 (2000).\\ |
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| **Analytical energy gradients:**\\ | **Analytical energy gradients:**\\ |
| Gradient integral evaluation (''ALASKA''): R. Lindh, Theor. Chim. Acta **85**, 423 (1993);\\ | Gradient integral evaluation (''ALASKA''): R. Lindh, Theor. Chim. Acta **85**, 423 (1993);\\ |
| DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https://dx.doi.org/10.1063/1.1760747|J. Chem. Phys.]] **121**, 737 (2004).\\ | DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https://dx.doi.org/10.1063/1.1760747|J. Chem. Phys.]] **121**, 737 (2004).\\ |
| QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https://dx.doi.org/10.1039/B105126C|Phys. Chem. Chem. Phys.]] **3**, 4853 (2001);\\ | QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https://dx.doi.org/10.1039/B105126C|Phys. Chem. Chem. Phys.]] **3**, 4853 (2001);\\ |
| CASPT2 gradients: P. Celani and H.-J. Werner, [[https://dx.doi.org/10.1063/1.1597672|J. Chem. Phys.]] **119**, 5044 (2003); T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.3633329|J. Chem. Phys.]] **135**, 081106 (2011); W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4793737|J. Chem. Phys.]] **138**, 104104 (2013).\\ | CASPT2 gradients: P. Celani and H.-J. Werner, [[https://dx.doi.org/10.1063/1.1597672|J. Chem. Phys.]] **119**, 5044 (2003)\\ |
| DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.5003065|J. Chem. Phys.]] **147**, 214101 (2017); W. Győrffy and H.-J. Werner, J. Chem. Phys. **148**, 114104 (2018).\\ | T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.3633329|J. Chem. Phys.]] **135**, 081106 (2011)\\ |
| | W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4793737|J. Chem. Phys.]] **138**, 104104 (2013).\\ |
| | DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.5003065|J. Chem. Phys.]] **147**, 214101 (2017)\\ |
| | W. Győrffy and H.-J. Werner, , [[https://dx.doi.org/10.1063/1.5020436|J. Chem. Phys.]] **148**, 114104 (2018).\\ |
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| **Geometry optimization:**\\ | **Geometry optimization:**\\ |
| B. Ziegler, G. Rauhut, [[https://dx.doi.org/10.1063/1.4943985|J. Chem. Phys.]] **144**, 114114 (2016)\\ | B. Ziegler, G. Rauhut, [[https://dx.doi.org/10.1063/1.4943985|J. Chem. Phys.]] **144**, 114114 (2016)\\ |
| B. Ziegler, G. Rauhut, [[https://dx.doi.org/10.1063/1.5047912|J. Chem. Phys.]] **149**, 164110 (2018).\\ | B. Ziegler, G. Rauhut, [[https://dx.doi.org/10.1063/1.5047912|J. Chem. Phys.]] **149**, 164110 (2018).\\ |
| B. Ziegler, G. Rauhut, [[https://doi.org/10.1021/acs.jctc.9b00381|J. Chem. Theory Comput.]] 15, 4187 (2019). | B. Ziegler, G. Rauhut, [[https://doi.org/10.1021/acs.jctc.9b00381|J. Chem. Theory Comput.]] **15**, 4187 (2019). |
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| **Anharmonic frequencies (VSCF, VCI):**\\ | **Anharmonic frequencies (VSCF, VCI):**\\ |