[Debichem-devel] NWChem Functionality Reply-To: In-Reply-To: <CAAKoMeN9C3=c1nquFDw9vG2Z-rpBQhrSeEC3QLKfbfo-eGf-Tg at mail.gmail.com>

[Michael Banck]

Hi Hernan,

(I am CCing the Debichem development list)

On Sun, May 05, 2013 at 03:38:00PM -0300, Hernán Sánchez wrote:
> I wrote you because of the NWChem debian package. I've noticed that the
> testing branch (amd64) version (and maybe all) lacks some non default
> functionality.
> 
> So far as I know, NWChem is the only one chemical package, freely available
> (without specials permissions), that allows to compute hight accurate CCSDT
> and CCSDTQ (and some methods related) energies. This functionality is not
> compiled by default. To get them is required to declare some enviroment
> shell variables (CCSDTQ=y and CCSDTLR=y), as described in
> http://www.alcf.anl.gov/book/export/html/8183.
> 
> It woluld be very appreciated, if a new Debian package be available with
> this functionality. I've tried to get it to work, but I'm not an expert and
> failed.

We do not ship the CCSDTQ functionality because it takes very long to
compile and (if I remember correctly) also blows up the executable size
considerably.  However, you can rebuild nwchem with CCSDTQ by exporting
DEB_BUILD_OPTIONS=ccsdtq and running something like
$ apt-get build-dep nwchem
$ apt-get source nwchem
$ cd nwchem-*
$ DEB_BUILD_OPTIONS=ccsdtq dpkg-buildpackage -rfakeroot -us -uc

About CCSDTLR, I was not aware of this so far and will take a look
whether it can be included without too much overhead.

In any case, usually it is advised to file a wishlist bug report with
the "reportbug" tool instead of mailing the maintainers directly.  I
will file one after looking into CCSDTLR.


Best regards,

Michael