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| references [2025/12/05 13:05] – fix reference doll | references [2025/12/05 13:15] (current) – doll | ||
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| H.-J. Werner and P.J. Knowles, [[https:// | H.-J. Werner and P.J. Knowles, [[https:// | ||
| P.J. Knowles and H.-J. Werner, [[https:// | P.J. Knowles and H.-J. Werner, [[https:// | ||
| - | K. R. Shamasundar, | + | K. R. Shamasundar, |
| + | See also: | ||
| H.-J. Werner and E.A. Reinsch, [[https:// | H.-J. Werner and E.A. Reinsch, [[https:// | ||
| Line 84: | Line 85: | ||
| **Quasi-Variational Coupled-Cluster (QVCCD, OQVCCD, BQVCCD): | **Quasi-Variational Coupled-Cluster (QVCCD, OQVCCD, BQVCCD): | ||
| - | J. B. Robinson and P. J. Knowles, [[https:// | + | J. B. Robinson and P. J. Knowles, [[https:// |
| + | J. B. Robinson and P. J. Knowles, [[https:// | ||
| **Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD): | **Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD): | ||
| Line 128: | Line 130: | ||
| M. Schütz, [[https:// | M. Schütz, [[https:// | ||
| M. Schütz, [[https:// | M. Schütz, [[https:// | ||
| - | **OSV-LCCSD(T): | + | **OSV-LCCSD(T): |
| + | M. Schütz, J. Yang, G. K. L. Chan, F. R. Manby, and H.-J. Werner [[https:// | ||
| **close pair treatment beyond LMP2: | **close pair treatment beyond LMP2: | ||
| Line 226: | Line 229: | ||
| **NMR shielding tensors, magnetizability, | **NMR shielding tensors, magnetizability, | ||
| - | S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010); S. Loibl and M. Schütz, [[https:// | + | S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010)\\ |
| + | S. Loibl and M. Schütz, [[https:// | ||
| + | S. Loibl and M. Schütz, [[https:// | ||
| **Spin-orbit coupling: | **Spin-orbit coupling: | ||
| A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https:// | A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles, and P. Palmieri, [[https:// | ||
| + | |||
| **Analytical energy gradients: | **Analytical energy gradients: | ||
| Gradient integral evaluation ('' | Gradient integral evaluation ('' | ||
| Line 236: | Line 242: | ||
| DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https:// | DF-LMP2 gradients: M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, [[https:// | ||
| QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https:// | QCISD and LQCISD gradients: G. Rauhut and H.-J. Werner, [[https:// | ||
| - | CASPT2 gradients: P. Celani and H.-J. Werner, [[https:// | + | CASPT2 gradients: P. Celani and H.-J. Werner, [[https:// |
| - | DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https:// | + | T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner, [[https:// |
| + | W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https:// | ||
| + | DF-MP2-F12 and DF-CCSD(T)-F12 gradients: W. Győrffy, G. Knizia, and H.-J. Werner, [[https:// | ||
| + | W. Győrffy and H.-J. Werner, | ||
| **Geometry optimization: | **Geometry optimization: | ||
| Line 246: | Line 255: | ||
| PQS optimizer: | PQS optimizer: | ||
| - | G. Fogarasi, X. Zhou, P. W. Taylor, P. Pulay, J. Am. Chem. Soc. 114, 8191 (1992); \\ | + | G. Fogarasi, X. Zhou, P. W. Taylor, P. Pulay, J. Am. Chem. Soc. **114**, 8191 (1992); \\ |
| - | J. Baker, A. Kessi, B. Delley, J. Chem. Phys. 105, 192 (1996);\\ | + | J. Baker, A. Kessi, B. Delley, J. Chem. Phys. **105**, 192 (1996);\\ |
| - | J. Baker and P.Pulay, J. Chem. Phys. 105, 11100 (1996); \\ | + | J. Baker and P.Pulay, J. Chem. Phys. **105**, 11100 (1996); \\ |
| - | J. Baker, J. Comput. Chem. 18, 1079 (1997);\\ | + | J. Baker, J. Comput. Chem. **18**, 1079 (1997);\\ |
| - | J. Baker and P. Pulay, J. Comput. Chem. 21, 69 (2000).\\ | + | J. Baker and P. Pulay, J. Comput. Chem. **21**, 69 (2000).\\ |
| Line 263: | Line 272: | ||
| B. Ziegler, G. Rauhut, [[https:// | B. Ziegler, G. Rauhut, [[https:// | ||
| B. Ziegler, G. Rauhut, [[https:// | B. Ziegler, G. Rauhut, [[https:// | ||
| - | B. Ziegler, G. Rauhut, [[https:// | + | B. Ziegler, G. Rauhut, [[https:// |
| **Anharmonic frequencies (VSCF, VCI):**\\ | **Anharmonic frequencies (VSCF, VCI):**\\ | ||