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references [2023/03/01 20:31] – peterkreferences [2024/01/08 13:24] (current) – external edit 127.0.0.1
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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]] 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. Some journals insist on a shorter list of authors; in such a case, the following should be used instead.
  
-{{molpro.bib|MOLPRO, version , a package of ab initio programs, H.-J. Werner, P. J. Knowles, G. Knizia, and others}}, see https://www.molpro.net.+{{molpro.bib|MOLPRO, version , a package of ab initio programs, H.-J. Werner, P. J. Knowles, and others}}, see https://www.molpro.net.
  
 Depending on which programs are used, the following references should be cited. Depending on which programs are used, the following references should be cited.
Line 61: Line 61:
 W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4793737|J. Chem. Phys.]] **138**, 104104 (2013). W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4793737|J. Chem. Phys.]] **138**, 104104 (2013).
  
-**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:**
  
-**Analytical energy gradients and geometry optimization**\\ + P. Celani, H. Stoll, H.-J. Werner and P. J. Knowles, [[https://dx.doi.org/10.1080/00268970412331317788|Mol. Phys.]] **102**, 2369 (2004).
-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);\\ +
-MP2 and LMP2 gradients: A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.475955|J. Chem. Phys.]] **108**, 5185 (1998);\\ +
-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);\\ +
-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.+
  
-**Harmonic frequencies**\\ +**Full Configuration Interaction Quantum Monte Carlo:**\\
-G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochimica Acta **55**, 651 (1999).\\ +
-T. Hrenar, G. Rauhut, H.-J. Werner, J. Phys. Chem. A **110**, 2060 (2006). +
- +
-** Potential energy surface generation and fitting (XSURF, POLY, PESTRANS)**\\ +
-P. Meier, D. Oschetzki, R. Berger, G. Rauhut, [[https://dx.doi.org/10.1063/1.4874849|J. Chem. Phys.]] **140**, 184111 (2014).\\ +
-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://doi.org/10.1021/acs.jctc.9b00381|J. Chem. Theory Comput.]] 15, 4187 (2019). +
- +
-**Anharmonic frequencies (VSCF, VCI):**\\ +
-G. Rauhut, [[https://dx.doi.org/10.1063/1.1804174|J. Chem. Phys.]] **121**, 9313 (2004).\\ +
-T. Hrenar, H.-J. Werner, G. Rauhut, [[https://dx.doi.org/10.1063/1.2718951|J. Chem. Phys.]] **126**, 134108 (2007).\\ +
-G. Rauhut, T. Hrenar, [[https://dx.doi.org/10.1016/j.chemphys.2008.01.039|Chem. Phys.]] **346**, 160 (2008).\\ +
-M. Neff, G. Rauhut, [[https://dx.doi.org/10.1063/1.3243862|J. Chem. Phys.]] **131**, 124129 (2009).\\ +
-T. Mathea, G. Rauhut, [[https://dx.doi.org/10.1063/5.0009732|J. Chem. Phys.]] **152**, 194112 (2020).\\ +
-T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4978581|J. Chem. Phys.]] **146**, 124101 (2017). +
- +
-**Franck-Condon factors and electronic-vibrational spectra**\\ +
-T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4937380|J. Chem. Phys.]] **143**, 234106 (2015).\\ +
-T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4978581|J. Chem. Phys.]] **146**, 124101 (2017).\\ +
-T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1021/acs.jctc.7b00468|J. Chem. Theory Comput.]] **13**, 5515 (2017).\\ +
-T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.5018928|J. Chem. Phys.]] **148**, 054306 (2018). +
- +
-**Ring-polymer instantons**\\ +
-J. O. Richardson and S. C. Althorpe, [[https://dx.doi.org/10.1063/1.3267318|J. Chem. Phys.]] **131**, 214106 (2009);\\ +
-J. O. Richardson and S. C. Althorpe, [[https://dx.doi.org/10.1063/1.3530589|J. Chem. Phys.]] **134**, 054109 (2011);\\ +
-J. O. Richardson, S. C. Althorpe and D. J. Wales, [[https://dx.doi.org/10.1063/1.3640429|J. Chem. Phys.]] **135**, 124109 (2011). +
- +
-**Full Configuration Interaction Quantum Monte Carlo**\\+
 G. H. Booth, A. J. W. Thom, and A. Alavi, [[https://dx.doi.org/10.1063/1.3193710|J. Chem. Phys.]] **131**, 054106 (2009);\\ G. H. Booth, A. J. W. Thom, and A. Alavi, [[https://dx.doi.org/10.1063/1.3193710|J. Chem. Phys.]] **131**, 054106 (2009);\\
 D. M. Cleland, G. H. Booth, and A. Alavi, [[https://dx.doi.org/10.1063/1.3525712|J. Chem. Phys.]] **134**, 024112 (2011);\\ D. M. Cleland, G. H. Booth, and A. Alavi, [[https://dx.doi.org/10.1063/1.3525712|J. Chem. Phys.]] **134**, 024112 (2011);\\
Line 130: Line 92:
 P. J. Knowles, C. Hampel and H.-J. Werner, [[https://dx.doi.org/10.1063/1.465990|J. Chem. Phys.]] **99**, 5219 (1993); Erratum: [[https://dx.doi.org/10.1063/1.480886|J. Chem. Phys.]] **112**, 3106 (2000). P. J. Knowles, C. Hampel and H.-J. Werner, [[https://dx.doi.org/10.1063/1.465990|J. Chem. Phys.]] **99**, 5219 (1993); Erratum: [[https://dx.doi.org/10.1063/1.480886|J. Chem. Phys.]] **112**, 3106 (2000).
  
-**Local PNO-LMP2 and PNO-CCSD(T) methods:**\\+**Explicitly correlated local PNO-LMP2 and PNO-CCSD(T) methods:**\\
 H.-J. Werner, G. Knizia, C. Krause, M. Schwilk, and M. Dornbach, [[https://dx.doi.org/10.1021/ct500725e|J. Chem. Theory Comput.]] **11**, 484 (2015).\\ H.-J. Werner, G. Knizia, C. Krause, M. Schwilk, and M. Dornbach, [[https://dx.doi.org/10.1021/ct500725e|J. Chem. Theory Comput.]] **11**, 484 (2015).\\
 M. Schwilk, D. Usvyat, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4916316|J. Chem. Phys.]] **142**, 121102 (2015).\\ M. Schwilk, D. Usvyat, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4916316|J. Chem. Phys.]] **142**, 121102 (2015).\\
Line 143: Line 105:
 Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.8b01098|J. Chem. Theory Comput.]] **15**, 1044 (2019).\\ Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.8b01098|J. Chem. Theory Comput.]] **15**, 1044 (2019).\\
 Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.8b01098|J. Chem. Theory Comput.]] **15**, 1044 (2019).\\ Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.8b01098|J. Chem. Theory Comput.]] **15**, 1044 (2019).\\
-Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.0c00192|J. Chem. Theory Comput.]] **16**, 3135 (2020).+Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.0c00192|J. Chem. Theory Comput.]] **16**, 3135 (2020).\\ 
 +Q. Ma and H.-J. Werner, [[https://dx.doi.org/10.1021/acs.jctc.0c01129|J. Chem. Theory Comput.]] **17**, 902 (2021). 
 + 
 +**Local PNO-CASPT2 methods:**\\
  
 F. Menezes, D. Kats, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4963019|J. Chem. Phys.]] **145**, 124115 (2016).\\ F. Menezes, D. Kats, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.4963019|J. Chem. Phys.]] **145**, 124115 (2016).\\
Line 256: Line 221:
 M. Reiher, A. Wolf, JCP **121**, 10945–10956 (2004);\\ M. Reiher, A. Wolf, JCP **121**, 10945–10956 (2004);\\
 A. Wolf, M. Reiher, B. A. Hess, JCP **117**, 9215–9226 (2002). A. Wolf, M. Reiher, B. A. Hess, JCP **117**, 9215–9226 (2002).
 +
 +**DF-DFT-SAPT:**\\
 +A. Heßelmann, G. Jansen and M. Schütz, [[https://dx.doi.org/10.1063/1.1824898|J. Chem. Phys.]] **122**, 014103 (2005).
 +
 +**NMR shielding tensors, magnetizability, and rotational g-tensor:**\\
 +S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010); S. Loibl and M. Schütz, [[https://dx.doi.org/10.1063/1.4744102|J. Chem. Phys.]] **137**, 084107 (2012) S. Loibl and M. Schütz, [[https://dx.doi.org/10.1063/1.4884959|J. Chem. Phys.]] **141**, 024108 (2014)
  
 **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).
 +**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);\\
 +MP2 and LMP2 gradients: A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.475955|J. Chem. Phys.]] **108**, 5185 (1998);\\
 +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);\\
 +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.\\
 +
 +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:**\\
 +G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner, Spectrochimica Acta **55**, 651 (1999).\\
 +T. Hrenar, G. Rauhut, H.-J. Werner, J. Phys. Chem. A **110**, 2060 (2006).
 +
 +** Potential energy surface generation and fitting (XSURF, POLY, PESTRANS):**\\
 +P. Meier, D. Oschetzki, R. Berger, G. Rauhut, [[https://dx.doi.org/10.1063/1.4874849|J. Chem. Phys.]] **140**, 184111 (2014).\\
 +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://doi.org/10.1021/acs.jctc.9b00381|J. Chem. Theory Comput.]] 15, 4187 (2019).
 +
 +**Anharmonic frequencies (VSCF, VCI):**\\
 +G. Rauhut, [[https://dx.doi.org/10.1063/1.1804174|J. Chem. Phys.]] **121**, 9313 (2004).\\
 +T. Hrenar, H.-J. Werner, G. Rauhut, [[https://dx.doi.org/10.1063/1.2718951|J. Chem. Phys.]] **126**, 134108 (2007).\\
 +G. Rauhut, T. Hrenar, [[https://dx.doi.org/10.1016/j.chemphys.2008.01.039|Chem. Phys.]] **346**, 160 (2008).\\
 +M. Neff, G. Rauhut, [[https://dx.doi.org/10.1063/1.3243862|J. Chem. Phys.]] **131**, 124129 (2009).\\
 +T. Mathea, G. Rauhut, [[https://dx.doi.org/10.1063/5.0009732|J. Chem. Phys.]] **152**, 194112 (2020).\\
 +T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4978581|J. Chem. Phys.]] **146**, 124101 (2017).
 +
 +**Franck-Condon factors and electronic-vibrational spectra:**\\
 +T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4937380|J. Chem. Phys.]] **143**, 234106 (2015).\\
 +T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.4978581|J. Chem. Phys.]] **146**, 124101 (2017).\\
 +T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1021/acs.jctc.7b00468|J. Chem. Theory Comput.]] **13**, 5515 (2017).\\
 +T. Petrenko, G. Rauhut, [[https://dx.doi.org/10.1063/1.5018928|J. Chem. Phys.]] **148**, 054306 (2018).
 +
 +**Ring-polymer instantons:**\\
 +J. O. Richardson and S. C. Althorpe, [[https://dx.doi.org/10.1063/1.3267318|J. Chem. Phys.]] **131**, 214106 (2009);\\
 +J. O. Richardson and S. C. Althorpe, [[https://dx.doi.org/10.1063/1.3530589|J. Chem. Phys.]] **134**, 054109 (2011);\\
 +J. O. Richardson, S. C. Althorpe and D. J. Wales, [[https://dx.doi.org/10.1063/1.3640429|J. Chem. Phys.]] **135**, 124109 (2011).
 +
  
 **Diabatization procedures:**\\ **Diabatization procedures:**\\
Line 265: Line 290:
 D. Simah, B. Hartke, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.479214|J. Chem. Phys.]] **111**, 4523 (1999). D. Simah, B. Hartke, and H.-J. Werner, [[https://dx.doi.org/10.1063/1.479214|J. Chem. Phys.]] **111**, 4523 (1999).
  
-**DF-DFT-SAPT:**\\ 
-A. Heßelmann, G. Jansen and M. Schütz, [[https://dx.doi.org/10.1063/1.1824898|J. Chem. Phys.]] **122**, 014103 (2005). 
- 
-**NMR shielding tensors, magnetizability, and rotational g-tensor:**\\ 
-S. Loibl, F.R. Manby, and M. Schütz, Mol. Phys. **108**, 1362 (2010); S. Loibl and M. Schütz, [[https://dx.doi.org/10.1063/1.4744102|J. Chem. Phys.]] **137**, 084107 (2012) S. Loibl and M. Schütz, [[https://dx.doi.org/10.1063/1.4884959|J. Chem. Phys.]] **141**, 024108 (2014)