[CPMD-list] vibrational analysis

[Axel Kohlmeyer]

On Tue, 11 Feb 2003 18:55:16 +0100  Ari.P.Seitsonen at iki.fi wrote:

> 
> PS Hmm, strange that all the modes give zero intensity in Gaussian; I
>   would have thought that most of them do because of the high
>   symmetry, but all...


dear apsi,

thats because it is _not_ an gaussian output file, but an 'emulated gaussian'
output file. a feature that holger has added to cpmd in order to visualize
cpmd results with programs that can (only) read gaussian log files.

cheers,
	axel.


--

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Axel Kohlmeyer      e-mail:  axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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If you make something idiot-proof, the universe creates a better idiot.