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New features of MOLPRO2008.1

The new features of MOLPRO version 2008.1 include the following.
  1. Efficient closed-shell and open-shell MP2-F12 and CCSD(T)-F12 methods which dramatically improve the basis set convergence, as described in J. Chem. Phys. 126, 164102 (2007); ibid. 127, 221106 (2007); ibid. 128, 154103 (2008).
  2. Natural bond order (NBO) and natural population analysis (NPA) as described in Mol. Phys. 105, 2753 (2007) and references therein.
  3. Correlation regions within a localized molecular orbital approach as described in J. Chem. Phys. 128, 144106 (2008).
  4. Automated calculation of anharmonic vibrational frequencies and zero-point energies using VCI methods as described in J. Chem. Phys. 126, 134108 (2007) and references therein.
  5. Coupling of DFT and coupled cluster methods as described in Phys. Chem. Chem. Phys. 10, 3353 (2008) and references therein.
  6. Enhanced connections to other programs, including graphical display of output and 3-dimensional structures.
  7. Support for latest operating systems and compilers, including Mac OS X.



molpro@molpro.net 2017-12-10