[molpro-user] midbond functions and F12 methods

LUTZ J. jesse.lutz at durham.ac.uk
Fri Mar 2 15:26:04 GMT 2012


I'm curious how to define midbond functions in the context of explicitly correlated calculations. When defining midbond functions with conventional methods, a dummy atom is placed at a particular point in space and then the midbond functions are assigned as belonging to the ghost atom in the basis set definitions. Many people have had success running calculations in this way. However, when using the explicitly correlated coupled cluster methods and explicitly defining basis functions, one must define jkfit, mp2fit, and optri basis sets corresponding to the ghost atom as well. I know this has been done before, as in say J. Chem. Phys. 136, 074301 (2012), but after contacting that paper's author, it seems that his input file worked in the 2009 version of Molpro, but not in the latest version. Since the above paper showed that midbond functions could indeed improve the results of explicitly correlated calculations, I think it is worth clearly explaining how to use them in the latest version of Molpro.

My best guess was to simply copy the midbond basis functions explicitly defined for the standard basis set to each entry for the density fitting sets?
Thanks for your time,

Dr. Jesse James Lutz
Postdoctoral Research Fellow
Durham University
United Kingdom

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