Frequently asked questions

What is Gar2Ped and where can I find it?

Acronym for Gaussian Archive to Potential Energy Distribution. This is an ancient dinosaur utility program Kris van Alsenoy and I wrote way back in 1995 to calculate potential energy distributions in vibrations. It was originally written for the purpose of this paper: http://dx.doi.org/10.1021/jp953168t 

It was posted back then in the CCL list and can still be downloaded at http://www.ccl.net/cca/software/SOURCES/FORTRAN/gar2ped/index.shtml .

Here are instructions on how to compile it under Linux.

What is the BMK functional and how can I run it?

BMK (short for Boese-Martin for Kinetics, [A. D. Boese and JMLM, J.Chem.Phys. 121, 3405-3416(2004)]) was the first DFT functional that achieved the then seemingly incompatible goals of yielding both reliable bond dissociation energies and (main-group) reaction barrier heights. (BMK is not a panacea: among other limitations, it misbehaves for transition metal systems.) 

It achieves this by being an empirical hybrid meta-GGA based on a Becke-Handy expansion and with a large percentage of HF exchange (42%, as Douglas Adams fans may be amused to know). A number of functionals published in its wake by the Truhlar group (M05 and the popular M06 and M06-2X functionals) used many of the same ingredients.

BMK is available as a keyword in a number of quantum chemical codes: Gaussian 03 rev. D and later; Gaussian 09; PSI 4; Q-CHEM; and thus indirectly also SPARTANADF; GAMESS; ERKALE; and any code that includes the libxc open-source library of DFT functionals.

What is a Holy Land Terrier?

This Israeli dog "breed" was accidentally created from a stock of small English terriers, with some miniature pinschers mixed in. The small terriers (such as Jack Russell Terrier) were brought along by British soldiers during the Mandate era to keep the mouse and rat populations in their barracks under control. Miniature pinschers were brought along as pets by yekkes (German-Jewish immigrants). Pinschers fulfill much the same role on German farms as small terriers do on English ones (or "schipperkes" do on Belgian and Dutch canal barges, BTW). 

HLT's are very affectionate and energetic, and quite amusing pets. They tend to suffer from a Napoleon Complex though: in their own mind they are Great Danes.

The American equivalent is called a Feist or Rat Terrier.

The site owner has a HLT named Lily that is a lookalike of her namesake below.

© 2016-7 by Gershom Martin, adapted from
Scientist Personal theme.
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