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introduction_to_molpro [2026/01/27 09:25] – reference dollintroduction_to_molpro [2026/01/27 09:31] (current) – doll
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   * Explicitly correlated local LMP2-F12 and LCCSD(T)-F12 methods, as described in [[https://dx.doi.org/10.1063/1.2982419|J. Chem. Phys.]] **129**, 101103 (2009), [[https://dx.doi.org/10.1063/1.3040174|J. Chem. Phys.]] **130**, 054106 (2009), [[https://dx.doi.org/10.1063/1.3160675|J. Chem. Phys.]] **130**, 241101 (2009), [[https://dx.doi.org/10.1063/1.3647565|J. Chem. Phys.]] **135**, 144117 (2011), [[https://dx.doi.org/10.1039/C2CP40231A|Phys. Chem. Chem. Phys.]] **14**, 7591 (2012).   * Explicitly correlated local LMP2-F12 and LCCSD(T)-F12 methods, as described in [[https://dx.doi.org/10.1063/1.2982419|J. Chem. Phys.]] **129**, 101103 (2009), [[https://dx.doi.org/10.1063/1.3040174|J. Chem. Phys.]] **130**, 054106 (2009), [[https://dx.doi.org/10.1063/1.3160675|J. Chem. Phys.]] **130**, 241101 (2009), [[https://dx.doi.org/10.1063/1.3647565|J. Chem. Phys.]] **135**, 144117 (2011), [[https://dx.doi.org/10.1039/C2CP40231A|Phys. Chem. Chem. Phys.]] **14**, 7591 (2012).
   * Explicitly correlated multireference methods (CASPT2-F12, MRCI-F12), as described in [[https://dx.doi.org/10.1063/1.3489000|J. Chem. Phys.]] **133**, 141103 (2010), [[https://dx.doi.org/10.1063/1.3528720|J. Chem. Phys.]] **134**, 034113 (2011), [[https://dx.doi.org/10.1063/1.3587632|J. Chem. Phys.]] **134**, 184104 (2011), [[https://dx.doi.org/10.1080/00268976.2013.779393|Mol. Phys.]] **111**, 607 (2013).   * Explicitly correlated multireference methods (CASPT2-F12, MRCI-F12), as described in [[https://dx.doi.org/10.1063/1.3489000|J. Chem. Phys.]] **133**, 141103 (2010), [[https://dx.doi.org/10.1063/1.3528720|J. Chem. Phys.]] **134**, 034113 (2011), [[https://dx.doi.org/10.1063/1.3587632|J. Chem. Phys.]] **134**, 184104 (2011), [[https://dx.doi.org/10.1080/00268976.2013.779393|Mol. Phys.]] **111**, 607 (2013).
-  * Analytical energy gradients for explicitly correlated methods (DF-MP2-F12, DF-CCSD(T)-F12), as described in [[https://dx.doi.org/10.1063/1.5003065|J. Chem. Phys.]] **147**, 214101 (2017), J. Chem. Phys. **148**, 114104 (2018).+  * Analytical energy gradients for explicitly correlated methods (DF-MP2-F12, DF-CCSD(T)-F12), as described in [[https://dx.doi.org/10.1063/1.5003065|J. Chem. Phys.]] **147**, 214101 (2017), [[https://dx.doi.org/10.1063/1.5020436|J. Chem. Phys.]] **148**, 114104 (2018).
   * Parallel execution on distributed memory machines, as described in J. Comp. Chem. **19**, (1998), 1215. At present, SCF, DFT, MRCI, MP2, LMP2, CCSD(T), LCCSD(T) energies and SCF, DFT gradients are parallelized. Most density fitted codes such as DF-HF, DF-KS, DF-LMP2, DF-LMP2 gradients, DF-LCCSD(T), DF-MP2-F12, DF-DFT-SAPT, and GIAO-DF-HF NMR shieldings are also parallelized.   * Parallel execution on distributed memory machines, as described in J. Comp. Chem. **19**, (1998), 1215. At present, SCF, DFT, MRCI, MP2, LMP2, CCSD(T), LCCSD(T) energies and SCF, DFT gradients are parallelized. Most density fitted codes such as DF-HF, DF-KS, DF-LMP2, DF-LMP2 gradients, DF-LCCSD(T), DF-MP2-F12, DF-DFT-SAPT, and GIAO-DF-HF NMR shieldings are also parallelized.
   * Automatic //embarrassingly parallel// computation of numerical gradients and Hessians.   * Automatic //embarrassingly parallel// computation of numerical gradients and Hessians.
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   - Support for Mac OS X   - Support for Mac OS X
   - Ring-polymer instanton methods for rate and tunnelling-splitting calculations, as described in //J. O. Richardson and S. C. Althorpe//, [[https://dx.doi.org/10.1063/1.3267318|J. Chem. Phys.]] **131**, 214106 (2009), and //ibid.// **134**, 054109 (2011).   - Ring-polymer instanton methods for rate and tunnelling-splitting calculations, as described in //J. O. Richardson and S. C. Althorpe//, [[https://dx.doi.org/10.1063/1.3267318|J. Chem. Phys.]] **131**, 214106 (2009), and //ibid.// **134**, 054109 (2011).
-  - Full Configuration Interation Quantum Monte Carlo (FCIQMC) as described in //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), and //G. H. Booth, D. M. Cleland, A. J. W. Thom, and A. Alavi//, [[https://dx.doi.org/10.1063/1.3624383|J. Chem. Phys.]] **135**, 084104 (2011).+  - Full Configuration Interaction Quantum Monte Carlo (FCIQMC) as described in //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), and //G. H. Booth, D. M. Cleland, A. J. W. Thom, and A. Alavi//, [[https://dx.doi.org/10.1063/1.3624383|J. Chem. Phys.]] **135**, 084104 (2011).
  
 Future enhancements presently under development include Future enhancements presently under development include