[Pw_forum] Raman Spectra of Molecular Crystals

2011-08-29 Thread xirainbow
Dear Kacper Dru?bicki:
 Read the document in your installation directory :
/espresso-XXX/examples/README carefully. Then you will find what you need:)

2011/8/29 "Kacper Dru?bicki" 

> Dear QE Users,
>
> My name is Casper and I am a newbie in Quantum Espresso with some
> experience in modeling with other periodic codes (mainly CASTEP and DMOL3).
> Please forgive me bothering you with my question. I don't want to spam QE
> maillist, but I would like to kindly ask someone for some help in modeling
> of vibrational spectra of molecular crystals. Could anyone send me any
> exemplary input which allows to compute IR and Raman spectra of any simple
> system? I am rather disoriented while reading some manuals etc. and I am not
> sure how to start. I would really appreciate your help.
>
> With best wishes,
> Casper
>
> Kacper Dru?bicki,
> Faculty of Chemistry,
> Department of Chemical Physics,
> Jagiellonian University,
> Ingardena Street 3, 30-060 Krak?w, Poland
> phone: +48 12 6632265
> ___
> Pw_forum mailing list
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>



-- 

Hui Wang
School of physics, Fudan University, Shanghai, China
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[Pw_forum] Raman Spectra of Molecular Crystals

2011-08-29 Thread "Kacper Drużbicki"
Dear QE Users,

My name is Casper and I am a newbie in Quantum Espresso with some experience in 
modeling with other periodic codes (mainly CASTEP and DMOL3). Please forgive me 
bothering you with my question. I don't want to spam QE maillist, but I would 
like to kindly ask someone for some help in modeling of vibrational spectra of 
molecular crystals. Could anyone send me any exemplary input which allows to 
compute IR and Raman spectra of any simple system? I am rather disoriented 
while reading some manuals etc. and I am not sure how to start. I would really 
appreciate your help. 

With best wishes,
Casper  

Kacper Dru?bicki,
Faculty of Chemistry,
Department of Chemical Physics,
Jagiellonian University,
Ingardena Street 3, 30-060 Krak?w, Poland
phone: +48 12 6632265