MOLPRO

iv
3. Explicitly correlated LMP2-F12 and LCCSD-F12 methods as described in H.-J. Werner,
J. Chem. Phys. 129, 101103 (2009), T. B. Adler, H.-J. Werner, and F. R. Manby, J. Chem.
Phys. 130, 054106 (2009), and T. B. Adler and H.-J. Werner, J. Chem. Phys. 130, 241101
(2009).
4. Natural localized orbitals, NPA and NBO analysis and improved methods for domain
selection in local correlation calculations as described in R. A. Mata and H.-J. Werner,
Mol. Phys. 105, 2753 (2007); see also R. A. Mata and H.-J. Werner, J. Chem. Phys. 125,
184110 (2006).
5. Correlation regions in local correlation calculations as described in R. A. Mata, H.-J.
Werner and M. Schütz, J. Chem. Phys. 128, 144106 (2008).
6. Automated calculation of anharmonic vibrational frequencies and zero-point energies using
VCI methods as described in T. Hrenar, H.-J. Werner, and G. Rauhut, J. Chem. Phys.
126, 134108 (2007) and references therein.
7. Dynamical state weighting as described in M. P. Deskevich and D. J. Nesbitt, and H.-J.
Werner, J. Chem. Phys. 120, 7281 (2004).
8. Coupling of DFT and coupled cluster methods as described in E. Goll, T. Leininger, F. R.
Manby, A. Mitrushchenkov, H.-J. Werner, and H. Stoll, Phys. Chem. Chem. Phys. 10,
3353 (2008) and references therein.
9. NMR chemical shifts using London atomic orbitals for density-fitted Hartree-Fock, as
described in S. Loibl, F.R. Manby, M. Schütz, Mol. Phys. 108, 1362 (2010).
10. Local response methods (LCC2) for computing excitation energies and transition properties
in large molecule as described in D. Kats, T. Korona, M. Schütz, J. Chem. Phys. 125,
104106 (2006), D. Kats, T. Korona, M. Schütz, J. Chem. Phys. 127, 064107 (2007), and
D. Kats, M. Schütz, J. Chem. Phys. 131, 124117 (2009).
11. Automatic basis set extrapolation.
12. Enhanced connections to other programs, including graphical display of output and 3-
dimensional structures.
13. Support for Mac OS X
Future enhancements presently under development include
• Explicitly correlated local coupled cluster methods (closed and open-shell)
• Explicitly correlated CASPT2-F12 and MRCI-F12 methods.
• Analytical energy gradients for CCSD(T) and CCSD(T)-F12.
• Analytic second derivatives for DFT.
• New, more efficient MRCI methods for larger molecules.
• NMR chemical shifts using London atomic orbitals for local MP2.
These features will be included in the base version at later stages. The above list is for information
only, and no representation is made that any of the above will be available within any
particular time.