B..2.6 Extensions of explicitly correlated coupled-cluster methods

The (F12*) approximation proposed by Hättig et al. [J. Chem. Phys. 132, 231102 (2010)] has been implemented for closed-shell cases (in Molpro, this is denoted F12c). Other recent work (partly already included in Molpro2010.1) is described in H.-J. Werner, G. Knizia, and F. R. Manby, Explicitly correlated coupled-cluster methods with pair-specific geminals, Mol. Phys. 109, 407 (2011); K. A. Peterson, C. Krause, H. Stoll, J. G. Hill, and H.-J. Werner, Application of explicitly correlated coupled-cluster methods to molecules containing post-3$d$ main group elements, Mol. Phys. 109, 2607 (2011) for alternative approximations.

Further basis sets of K. A. Peterson and J.G. Hill for explicitly correlated methods have been included. In particular these include the aug-cc-pVnZ-PP/OptRI and aug-cc-pwCVnZ-PP/OptRI sets for the group 11 and 12 transition metals. A full set of F12 basis sets for the $p$-block elements Ga-Rn will be added in the very near future. For recent work on molecules containing transition metals see D. H. Bross, J. G. Hill, H.-J. Werner, and Kirk A. Peterson, Explicitly correlated composite thermochemistry of transition metal species, J. Chem. Phys. 139, 094302 (2013).

molpro@molpro.net 2019-03-22