[CPMD-list] about VIBRATIONAL ANALYSIS

[Holger Langer]

On Fri, Dec 05 at 15:59:55, cdy2000 at vip.sina.com wrote:

Hi,

> Hello,everyone.
>
> I have used VIBRATIONAL ANALYSIS LR GAUSS to calculate the MgO,
> and got the VIB1.log, this is a part of VIB1.log but there is 
> only the data of Frequencies,no any about IR Intensity in the 
> VIB1.log. Why? I want to know how to solve the problem, add some 
> other keywords in input?

The intensities are not calculated directly by CPMD. That means
adding a keyword does not solve your problem.
There are (complicated) ways to calculate them but this was discussed 
earlier in this mailing list. If you are interested in that discussion 
you should look into archive of this list (February 2003) which is 
accessible via www.cpmd.org.

yours
Holger

-- 
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Holger Langer         e-mail: holger.langer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26754
Ruhr-Universitaet Bochum - NBCF 03/297      Fax:   ++49 (0)234/32-14045
D-44780 Bochum                   http://www.theochem.ruhr-uni-bochum.de
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