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references [2023/06/12 10:20] – wernerreferences [2024/01/08 13:24] (current) – external edit 127.0.0.1
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 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)