Adding new basis sets to the ECCE basis set tool

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If I can at all help with the development with ECCE I'm more than happy to do so.

There are two scripts:
nwbas2ecce generates the .POT and .BAS files. For a file like lanl2dz_ecp (as supplied in nwchem) the script recognizes the presence of both basis/end and ecp/end statements in the file and generates both the .POT and the .BAS, while for e.g. 3-21g it only generates .BAS and for def2-ecp it only gives a .POT file.
It also generates a file with the name of the basis set, the file the basis set is contained in, and the elements included -- that file can be used to expand the category files (e.g. pople, ECPOrbital etc.).
Finally, it also gives a rudimentary .meta file with the references -- it's far from perfect though.

eccepag generates the binary .pag file (i.e. reverse-engineered webDAV format) which goes in the .DAV directory. This is generated based on specified textual input i.e. it's separate from the files generated by nwbas2ecce and the accuracy of the content of the .pag file is up to the person generating it (e.g. whether a basis set is segmented, spherical, belongs to ECPOrbital or pople etc.).

I'd need someone to check the latter (and maybe general quality control) since I'm not a theoretical or computational chemist, and actually have a shockingly poor knowledge of these things.

But I'm happy to generate all the files that are needed. I also suspect that some of the current .BAS and .POT files in ECCE need to be regenerated due to errors being fixed etc.

I've put example files that I've generated for the def2-series in http://sourceforge.net/p/nwbas2ecce/code/ci/master/tree/example/

[deleted comment about something I've since fixed]
Edited On 1:02:13 AM PDT - Thu, Jun 27th 2013 by Ohlincha


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