Dear Colleagues,
We have been working on a project to create a PES (potential
energy surface) library named PESLIB for quantum dynamics study of
elementary chemical reactions. Our motivation is to create
a central library of PES with a standard common interface to
facilitate its use by various dynamical programs. The PESLIB
is and will remain free for access by anyone in the scientific
community. In order to achieve this goal, we need your help to
contribute PESs that you already have or will have. Currently,
only PESs (Fortran routines) for gas-phase triatomic (3D) and tetraatomic
(6D) systems are collected. More types will be added later.
1. For triatomic ABC systems, the common input/output is
pesroutine(r12,r13,r23,vpot)
where r12,r13,r23 are interatomic distances between AB,AC,and BC,
and vpot is the poes energy. All in atomic units.
2. For tetraatomic ABCD systems, the common input/output is
pesroutine(r12,r13,r14,r23,r24,r34,vpot)
where r12,r13,r14,r23,r24,r34 are interatomic distances between
AB,AC,AD,BC,BD,and CD, and vpot is the pes energy. All in atomic
units.
It is important that you put a comment in your Fortran routine to give
credit and reference to persons who created the pes as
c LSTH PES of H + H2. [P. Siegbahn, B. Liu, D.G. Truhlar and
c C.J. Horowitz, JCP 68, 2457 (1978)]
such that people who use the PES can acknowledge and reference the
PES.
We would appreciate very much if you would e-mail your PES routines to me
at
[log in to unmask]
Thanks very much for your help and
contribution. I would love to hear any suggestion on this project.
Sincerely yours,
John Zhang
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John Z.H. Zhang | Tel. 212-998-8412
Professor of Chemistry | Fax. 212-260-7905
Department of Chemistry | [log in to unmask]
New York University | [log in to unmask]
New York, NY 10003 | http://p150.chem.nyu.edu/
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