The new features of MOLPRO version 2008.1 include the following.
New features of MOLPRO2008.1
- 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).
- Natural bond order (NBO) and natural population analysis (NPA) as described in Mol. Phys. 105, 2753 (2007) and references therein.
- Correlation regions within a localized molecular orbital approach as described in J. Chem. Phys. 128, 144106 (2008).
- 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.
- Coupling of DFT and coupled cluster methods as described in Phys. Chem. Chem. Phys. 10, 3353 (2008) and references therein.
- Enhanced connections to other programs, including
of output and 3-dimensional structures.
- Support for latest operating systems and compilers, including Mac OS X.