I should have CC’ed avogadro-devel. This is an interesting package for
predicting nonlinear spectra of molecules:

Begin forwarded message:

From: “Tomas Mancal” mancal@karlov.mff.cuni.cz
Date: July 30, 2009 4:43:50 PM EDT
To: “Geoff Hutchison” ghutchis@users.sourceforge.net
Subject: Re: NOSE

Hi Geoff,

thanks for your interest in NOSE. We are certainly interested in
help with
plotting capabilities. NOSE calculates some one- and two-dimensional
spectra, time evolutions of populations of excited states etc. and it
would be great if one could view them in some simple integrated way.

I looked at Avogadro and it reminded me that NOSE might also benefit
parsing or building its input. The spectroscopy in NOSE is based on
excitonic theory of molecular aggregates; in short, its basic blocks
not atoms, but whole molecules. It would be great to be able to put
together an aggregate in a way one creates molecules in Avogadro.
thing is that molecular excited states form delocalized states in the
aggregates, and people (at least in our community) would benefit from
being able to visualize these states, too. I just want to say that
is a lot of things that can be done in NOSE development that might
be of
interest for you.

NOSE is a very small project, which is good and bad :slight_smile: I develop the
program mostly alone as a part of my research, and sometimes I get
students to work on some subprojects. So with too few hands the
development is rather slow. On the other hand, I am very open to
suggestions, e.g. concerning the output formats and I welcome any
from people with experience with other projects.

If you are still interested, let us talk about what can be done.


Message body follows:

Hi there,

I’m very curious about NOSE. I have an RSS feed of new chemistry
projects and saw your listing.

I’m one of the developers of Avogadro, a molecular builder and
interface to other computational chemistry packages. I’m curious if
could work together to add a NOSE interface – we already have
plotting capabilities (e.g., for NMR or IR spectra) so we could
parse and plot the NOSE output.

Please let me know what you think!


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