MOLPRO

ii
• Møller-Plesset perturbation theory (MPPT), Coupled-Cluster (CCSD), Quadratic configuration
interaction (QCISD), and Brueckner Coupled-Cluster (BCCD) for closed shell
systems, as described in Chem. Phys. Lett. 190 (1992) 1. Perturbative corrections for
triple excitations can also be calculated (Chem. Phys. Letters 227 (1994) 321).
• Open-shell coupled cluster theories as described in J. Chem. Phys. 99 (1993) 5219,
Chem. Phys. Letters 227 (1994) 321.
• An interface to the MRCC program of M. Kallay, allowing coupled-cluster calculations
with arbitrary excitation level.
• Full Configuration Interaction. This is the determinant based benchmarking program described
in Comp. Phys. Commun. 54 (1989) 75.
• Analytical energy gradients for SCF, DFT, state-averaged MCSCF/CASSCF, MRPT2/CASPT2,
MP2 and QCISD(T) methods.
• Analytical non-adiabatic coupling matrix elements for MCSCF.
• Valence-Bond analysis of CASSCF wavefunction, and energy-optimized valence bond
wavefunctions as described in Int. J. Quant. Chem. 65, 439 (1997).
• One-electron transition properties for MCSCF, MRCI, and EOM-CCSD wavefunctions,
CASSCF and MRCI transition properties also between wavefunctions with different orbitals,
as described in Mol. Phys. 105, 1239, (2007).
• Spin-orbit coupling, as described in Mol. Phys., 98, 1823 (2000). More recently, a new
spin-orbit integral program for generally contracted basis sets has been implemented.
• Douglas-Kroll-Hess Hamiltonian up to arbitrary order.
• Density-functional theory symmetry-adapted intermolecular perturbation theory (with density
fitting), DFT-SAPT , as described in J. Chem. Phys. 122, 014103 (2005).
• Some two-electron transition properties for MCSCF wavefunctions (e.g., L 2 x etc.).
• Mulliken population analysis and Natural Population Analysis (NPA)
• Orbital localization.
• Natural bond orbitals (NBOs).
• Distributed Multipole Analysis (A. J. Stone).
• Automatic geometry optimization as described in J. Comp. Chem. 18, (1997), 1473.
Constrained optimization is also possible.
• Automatic calculation of vibrational frequencies, intensities, and thermodynamic properties.
• Reaction path following, as described in Theor. Chem. Acc. 100, (1998), 21.
• Efficient facilities to treat large lattices of point charges for QM/MM calculations, including
lattice gradients.
• Various utilities allowing other more general optimizations, looping and branching (e.g.,
for automatic generation of complete potential energy surfaces), general housekeeping
operations.