I would like to announce the availability of a new version of PGOPHER, a
general purpose program for simulating and fitting rotational, vibrational
and electronic spectra. As well as many minor improvements and bug fixes,
several features have been added at the request of users:
* Interactive adjustment of parameters with the mouse.
* Fits to combination differences.
* Uncertainties in calculated line positions can now be estimated from the
results of least squares fitting.
* A separate nuclear spin temperature can be set, Tspin, to model the non
equilibration of nuclear spin states on cooling, such as the ortho and para
states in H2.
* Alternative, simplified line list format.
* A command line version of PGOPHER is also now available, with text or
Binary format output. This is particularly suitable to using PGOPHER with
other programs.
* Doppler double peak line shape, as often found in Fourier transform
microwave spectroscopy can be used in addition to the standard Gaussian,
Lorentzian and Voigt line shapes.
PGOPHER is a general purpose program for simulating and fitting rotational,
vibrational and electronic spectra. It will handle linear molecules and
symmetric and asymmetric tops, including effects due to unpaired electrons,
nuclear spin and external electric or magnetic fields. It handles many
sorts of transitions, including Raman, multiphoton and forbidden
transitions. It also has a separate mode for vibrational structure.
PGOPHER is designed to be easy to use; it uses a standard graphical user
interface and the program is currently in use for undergraduate practicals
and workshops as well as research work.
The program is freely downloadable from a supporting web site at Bristol
(<http://pgopher.chm.bris.ac.uk>), for Microsoft Windows and Linux, with a
beta version available for the Apple Mac. The program is released as open
source, and can be compiled with open source tools.
I would like to thank those who have helped with the development of PGOPHER
though helpful suggestions and working with test versions.
Colin Western
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Colin Western
Reader in Chemistry, School of Chemistry, Cantock's Close Bristol BS8 1TS UK
Telephone: (0117) 928 8653 (Direct Line) (0117) 928 9000 (Switchboard)
Fax: (0117) 925 0612
e-mail: [log in to unmask]
http://www.chm.bris.ac.uk/staff/cwestern.htm
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