Subject: Anharmonic Vibrations Software

From: Artem Masunov <[email-masked]>
Date: Sun, 4 Feb 1996 19:45:04 -0500 (EST)

Dear Netters,
	I am looking for software to solve (multidimensional) vibrational
Schroedinger equation. Gaussian94 apply harmonic model and just warns you
it is incorrect for soft modes, but what is correct? I can calculate
accurate PES, but how to get frequencies and zero-point vibrational levels
for these selected vibrations (in my case they have double-well shape)?
	Another problem - how to get vibrational modes expressed in 
internal (not cartesian) coordinates?
	If you know any freeware/shareware please email me, I'll summarize.
Thank you,
Artem
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     /  \ /  _   _  \  Artem Masunov, mailto: [email-masked]
    /    \\  \\  \\  \       Chemistry Department, Hunter College
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