The ABINIT Users Mailing List ( CLOSED )

[NISHIMATSU Takeshi <t-nissie@imr.tohoku.ac.jp>]

Dear Dr. Rushchanskii,

> I would like to ask you, are there any possibilities (or numerical 
> trics) to obtain a transition path using ABINIT?

Methods of determination of transition path (or chemical reaction path)
implemented in Gaussian is briefly described in
"Geometry Optimization on Potential Energy Surfaces"
by H. Bernhard Schlegel in Modern Electronic Structure Theory, Part I,
edited by D. R. Yarkony (World Scientific, Singapore, 1995) Chap. 8.

We hacked Src_9drive/brdmin.f and implemented it in easy
(or approximated) way. Please check our article:
T. Hashimoto, T. Nishimatsu, H. Mizuseki, Y. Kawazoe, A Sasaki na Y Ikeda.
"Ab initio determination of total-energy surfaces for distortions of
ferroelectric perovskite oxides"
Jpn. J. Appl. Phys. vol.43 (2004) pp.6785-6792

Sincerely,
-- 
 love && peace && free_software
 NISHIMATSU Takeshi