Features and enhancements in MOLPRO version 2006.1 most notably
efficient density fitting methods, explicitly correlated methods, local coupled cluster
methods, and several new gradient programs:
New features of MOLPRO2006.1
- More consistent input language and input pre-checking.
- More flexible basis input, allowing to handle multiple basis sets
- New more efficient density functional implementation, additional density functionals.
- Low-order scaling local coupled cluster methods with perturbative treatment of
triples excitations (LCCSD(T) and variants like LQCISD(T))
- Efficient density fitting (DF) programs for Hartree-Fock (DF-HF), Density functional
Kohn-Sham theory (DF-KS), Second-order Møller-Plesset perturbation theory (DF-MP2),
as well as for all local methods (DF-LMP2, DF-LMP4, DF-LQCISD(T), DF-LCCSD(T))
- Analytical QCISD(T) gradients
- Analytical MRPT2 (CASPT2) and MS-CASPT2 gradients, using state averaged MCSCF reference functions
- Analytical DF-HF, DF-KS, DF-LMP2, and DF-SCS-LMP2 gradients
- Explicitly correlated methods with density fitting: DF-MP2-R12/2A', DF-MP2-F12/2A'
as well as the local variants DF-LMP2-R12/2*A(loc) and DF-LMP2-F12/2*A(loc).
- Coupling of multi-reference perturbation theory and configuration interaction (CIPT2)
- Transition moments and transition Hamiltonian between CASSCF and MRCI wavefunctions
with different orbitals.
- A new spin-orbit integral program for generally contracted basis sets.
- Douglas-Kroll-Hess Hamiltonian up to arbitrary order.
- Improved procedures for geometry optimization and numerical Hessian calculations,
including constrained optimization.
- Improved facilities to treat large lattices of point charges for QM/MM calculations,
including lattice gradients
- An interface to the MRCC program of M. Kallay, allowing coupled-cluster calculations
with arbitrary excitation level.
- Automatic embarrassingly parallel computation of numerical gradients and
Hessians (mppx Version).
- Additional parallel codes, e.g. DF-HF, DF-KS, DF-LCCSD(T) (partly, including triples).
- Additional output formats for tables (
comma-separated variables), orbitals and basis sets (XML), and an
optional well-formed XML output stream with important results marked