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references [2023/06/12 10:20] – wernerreferences [2023/06/12 10:25] – werner
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 **Coupling of multi-reference configuration interaction and multi-reference perturbation theory**, P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles, [[https://dx.doi.org/10.1080/00268970412331317788|Mol. Phys.]] **102**, 2369 (2004). **Coupling of multi-reference configuration interaction and multi-reference perturbation theory**, P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles, [[https://dx.doi.org/10.1080/00268970412331317788|Mol. Phys.]] **102**, 2369 (2004).
  
-**Analytical energy gradients and geometry optimization**\\+**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);\\
 MCSCF gradients: T. Busch, A. Degli Esposti, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.460247|J. Chem. Phys.]] **94**, 6708 (1991);\\ MCSCF gradients: T. Busch, A. Degli Esposti, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.460247|J. Chem. Phys.]] **94**, 6708 (1991);\\
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 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); 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, J. Chem. Phys. **148**, (2018).\\ 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**, (2018).\\
-Geometry optimization: F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry **18**, 1473 (1997);\\ + 
-Reaction path following: F. Eckert and H.-J. Werner, Theor. Chem. Acc. **100**, 21, 1998.+**Geometry optimization**\\ 
 + 
 +F. Eckert, P. Pulay and H.-J. Werner, J. Comp. Chemistry **18**, 1473 (1997);\\ 
 +Reaction path following: F. Eckert and H.-J. Werner, Theor. Chem. Acc. **100**, 21, 1998.\\ 
 + 
 +PQS optimizer:  
 + 
 +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 and P.Pulay, J. Chem. Phys. 105, 11100 (1996); \\ 
 +J. Baker, J. Comput. Chem. 18, 1079 (1997);\\ 
 +J. Baker and P. Pulay, J. Comput. Chem. 21, 69 (2000).\\ 
 + 
 + 
  
 **Harmonic frequencies**\\ **Harmonic frequencies**\\