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--- references [2023/03/01 20:33] – peterk
+++ references [2023/06/12 10:25] – werner
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 Rauhut, and Marat Sibaev J. Chem. Phys. **152**, 144107 (2020).  doi:[[https://doi.org/10.1063/5.0005081|10.1063/5.0005081]]
-{{molpro.bib|MOLPRO, version , a package of ab initio programs, H.-J. Werner, P. J. Knowles, P. Celani, W. Györffy, A. Hesselmann, D. Kats, G. Knizia, A. Köhn, T. Korona, D. Kreplin, R. Lindh, Q. Ma, F. R. Manby, A. Mitrushenkov, G. Rauhut, M. Schütz, K. R. Shamasundar, T. B. Adler, R. D. Amos, S. J. Bennie, A. Bernhardsson, A. Berning, J. A. Black, P. J. Bygrave, R. Cimiraglia, D. L. Cooper, D. Coughtrie, M. J. O. Deegan, A. J. Dobbyn, K. Doll and M. Dornbach, F. Eckert, S. Erfort, E. Goll, C. Hampel, G. Hetzer, J. G. Hill, M. Hodges and T. Hrenar, G. Jansen, C. Köppl, C. Kollmar, S. J. R. Lee, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, B. Mussard, S. J. McNicholas, W. Meyer, T. F. Miller III, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. A. Peterson, K. Pflüger, R. Pitzer, I. Polyak, M. Reiher, J. O. Richardson, J. B. Robinson, B. Schröder, M. Schwilk and T. Shiozaki, M. Sibaev, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, J. Toulouse, M. Wang, M. Welborn and B. Ziegler}}, see https://www.molpro.net.
+{{molpro.bib|MOLPRO, version , a package of ab initio programs, H.-J. Werner, P. J. Knowles, P. Celani, W. Györffy, A. Hesselmann, D. Kats, G. Knizia, A. Köhn, T. Korona, D. Kreplin, R. Lindh, Q. Ma, F. R. Manby, A. Mitrushenkov, G. Rauhut, M. Schütz, K. R. Shamasundar, T. B. Adler, R. D. Amos, J. Baker, S. J. Bennie, A. Bernhardsson, A. Berning, J. A. Black, P. J. Bygrave, R. Cimiraglia, D. L. Cooper, D. Coughtrie, M. J. O. Deegan, A. J. Dobbyn, K. Doll and M. Dornbach, F. Eckert, S. Erfort, E. Goll, C. Hampel, G. Hetzer, J. G. Hill, M. Hodges and T. Hrenar, G. Jansen, C. Köppl, C. Kollmar, S. J. R. Lee, Y. Liu, A. W. Lloyd, R. A. Mata, A. J. May, B. Mussard, S. J. McNicholas, W. Meyer, T. F. Miller III, M. E. Mura, A. Nicklass, D. P. O'Neill, P. Palmieri, D. Peng, K. A. Peterson, K. Pflüger, R. Pitzer, I. Polyak, P. Pulay, M. Reiher, J. O. Richardson, J. B. Robinson, B. Schröder, M. Schwilk and T. Shiozaki, M. Sibaev, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, J. Toulouse, M. Wang, M. Welborn and B. Ziegler}}, see https://www.molpro.net.
 Some journals insist on a shorter list of authors; in such a case, the following should be used instead.
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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).
-**Analytical energy gradients and geometry optimization**\\
+**Analytical energy gradients**\\
 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);\\
@@ Line 71: / Line 71: @@
 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).\\
-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**\\