MOLPRO

31 EXPLICITLY CORRELATED METHODS 229
CCSD(T)-F12c
UCCSD-F12
UCCSD(T)-F12
RCCSD(T)-F12
Same as CCSD-F12c, but perturbative triples are added.
Open-shell unrestricted UCCSD-F12 approximations as described by
G. Knizia, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104
(2009). Restricted open-shell Hartree-Fock (RHF) orbitals are used.
Optionally, the command can be appended by A or B, and then only
the corresponding energy is computed. For more details see section
31.10.
Same as UCCSD-F12, but perturbative triples are added.
Similar to UCCSD(T)-F12, but the partially spin-adapted scheme is
used.
Published work arising from these methods should cite the following:
F. R. Manby, J. Chem. Phys. 119, 4607 (2003)
(for the density fitting approximations in linear R12 methods)
A. J. May and F. R. Manby, J. Chem. Phys. 121, 4479 (2004)
(for the frozen geminal expansions)
H.-J. Werner and F. R. Manby, J. Chem. Phys. 124, 054114 (2006);
F. R. Manby, H.-J. Werner, T. B. Adler and A. J. May, J. Chem. Phys. 124, 094103 (2006);
H.-J. Werner, J. Chem. Phys. 129, 101103 (2008);
T. B. Adler, H.-J. Werner, and F. R. Manby, J. Chem. Phys. 130, 054106 (2009);
(for DF-LMP2-F12).
H.-J. Werner, T. B. Adler, and F. R. Manby, J. Chem. Phys. 126, 164102 (2007)
(for all other closed-shell MP2-F12 methods).
G. Knizia and H.-J. Werner, J. Chem. Phys. 128, 154103 (2008)
(for all open-shell F12 calculations).
T. B. Adler, G. Knizia and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)
(for CCSD(T)-F12).
G. Knizia,T. B. Adler, and H.-J. Werner, J. Chem. Phys. 130, 054104 (2009)
(for CCSD(T)-F12 and UCCSD(T)-F12 calculations).
T. B. Adler and H.-J. Werner, J. Chem. Phys. 130, 241101 (2009)
(for LCCSD-F12).
K.A. Peterson, T. B. Adler, and H.-J. Werner, J. Chem. Phys. 128, 084102 (2008)
(for the VnZ-F12 basis sets)
K. E. Yousaf and K. A. Peterson, J. Chem. Phys. 129, 184108 (2009)
(for the VnZ-F12/OPTRI basis sets)
K. E. Yousaf and K. A. Peterson, Chem. Phys. Lett., 476, 303 (2009)
(for the AVnZ/OPTRI basis sets)
In the following, we briefly summarize the ansätze and approximations that can be used. For
more details and further references to related work of other authors see H.-J. Werner, T. B.
Adler, and F. R. Manby, General orbital invarient MP2-F12 theory, J. Chem. Phys. 126,
164102 (2007) (in the following denoted I).