MOLPRO

iii
• Geometry output in XYZ, MOLDEN and Gaussian formats; molecular orbital and frequency
output in MOLDEN format.
• Integral-direct implementation of all Hartree-Fock, DFT and pair-correlated methods (MP,
CCSD, MRCI etc.), as described in Mol. Phys., 96, (1999), 719. At present, perturbative
triple excitation methods are not implemented.
• Local second-order Møller-Plesset perturbation theory (LMP2) and local coupled cluster
methods, as described in in J. Chem. Phys. 104, 6286 (1996), Chem. Phys. Lett. 290,
143 (1998), J. Chem. Phys. 111, 5691 (1999), J. Chem. Phys. 113, 9443 (2000), J. Chem.
Phys. 113, 9986 (2000), Chem. Phys. Letters 318, 370 (2000), J. Chem. Phys. 114, 661
(2001), Phys. Chem. Chem. Phys. 4, 3941 (2002), J. Chem. Phys. 116, 8772 (2002).
• Local density fitting methods, as described in J. Chem. Phys. 118, 8149 (2003), Phys.
Chem. Chem. Phys. 5, 3349 (2003), Mol. Phys. 102, 2311 (2004).
• Analytical energy gradients for LMP2, DF-LMP2, and LQCISD as described in J. Chem.
Phys. 108, 5185, (1998), Phy. Chem. Chem. Phys. 3, 4853 (2001), J. Chem. Phys. 121,
737 (2004).
• Explicitly correlated MP2-F12 and CCSD(T)-F12 methods, as described in J. Chem.
Phys. 119, 4607 (2003), J. Chem. Phys. 121, 4479 (2004), J. Chem. Phys. 124, 054114
(2006), J. Chem. Phys. 124, 094103 (2006), J. Chem. Phys. 127, 221106 (2007), J.
Chem. Phys. 130, 054104 (2009).
• Explicitly correlated local methods, as described in J. Chem. Phys. 129, 101103 (2009),
J. Chem. Phys. 130, 054106 (2009), J. Chem. Phys. 130, 241101 (2009).
• Parallel execution on distributed memory machines, as described in J. Comp. Chem. 19,
(1998), 1215. At present, SCF, DFT, MRCI, MP2, LMP2, CCSD(T), LCCSD(T) energies
and SCF, DFT gradients are parallelized. Most density fitted codes such as DF-HF, DF-
KS, DF-LMP2, DF-LMP2 gradients, DF-LCCSD(T), DF-MP2-F12, DF-DFT-SAPT, and
GIAO-DF-HF NMR shieldings are also parallelized.
• Automatic embarrassingly parallel computation of numerical gradients and Hessians
(mppx Version).
The program is written mostly in standard Fortran–90. Those parts which are machine dependent
are maintained through the use of a supplied preprocessor, which allows easy interconversion
between versions for different machines. Each release of the program is ported and
tested on a number of systems. A fuller description of the hardware and operating systems of
these machines can be found at http://www.molpro.net/supported. A large library
of commonly used orbital basis sets is available, which can be extended as required. There is a
comprehensive users’ manual, which includes installation instructions. The manual is available
in PDF and also in HTML for mounting on a Worldwide Web server.
More recent methods and enhancements include:
1. Explicitly correlated MP2-F12 (closed-shell) and RMP2-F12 (open-shell) methods with
many many different ansätze, as described in H.-J. Werner, T. B. Adler, and F. R. Manby,
J. Chem. Phys. 126, 164102 (2007) and G. Knizia and H.-J. Werner, J. Chem. Phys. 128,
154103 (2008).
2. Explicitly correlated CCSD(T)-F12 methods as described in T. B. Adler, G. Knizia, and
H.-J. Werner, J. Chem. Phys. 127, 221106 (2007) (closed-shell) and G. Knizia, T. B.
Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009) (open-shell).