Apologies for cross-posting
Colleagues,
A library of full-dimensional semi-global potential energy surfaces (PES)
generated from ab initio calculations is available for download:
http://iopenshell.usc.edu/downloads/ezpes/
The library (ezPES) contains pre-compiled binaries and PES data files
and can be easily integrated into your own program, e.g., for dynamics or
spectroscopy calculations.
Currently, the following PESs are available:
C2H3, C3H2 (singlet and triplet), H4CF, C2H2, CH3OH, H2CO, H3O2-, H3O+,
H5O2+, and several more are underway.
Enjoy!
Anna.
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Dr. Anna Krylov, Ph.D., B.B.G.
Professor of Chemistry
Dept. of Chemistry
SSC #409
University of Southern California
Los Angeles, CA 90089-0482
Phone: (213)740-4929
Fax: (213)740-3972
e-mail: [log in to unmask]
home pages: http://www-rcf.usc.edu/~krylov
We are Gaussian-Free Zone (http://www.bannedbygaussian.org)
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