[CPMD-list] hi

[Ari P Seitsonen]

Dear Haider Abbas,

  You might also be interested in the following references if you aren't
already familiar with them (Furthermore they have been calculated with
CPMD):

A hybrid TDDFT/MM investigation of the optical properties of
    aminocoumarins in water and acetonitrile solution
Sulpizi M, Carloni P, Hutter J et al.
PHYS CHEM CHEM PHYS 5 (21): 4798-4805 NOV 1 2003 
 
TDDFT Spectrosopic Characterization of Aminocoumarins in solution: towards
    rational probe design?
Sulpizi M, Carloni P, Rothlisberger U
BIOPHYS J 84 (2): 345A-345A Part 2 Suppl. S FEB 2003 

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
 Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
 Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
 Address:   Schweiz / Svizzera / Suisse / Svizra / Switzerland

On Wed, 26 May 2004, haider abbas wrote:

> Dear all cpmd user,
> 
> i am using "libatlas.a" library  what will be the form
> of input file, path of library etc. i need some
> computational detail for the following problem.
> 
> 1-geometry optimisation of coumarin 120,coumarin 153
> (organic laser dyes molecules )
> 2-molecular dynamics simulation of the above said
> molecules in methanol
> 3-electronic structure development of these molecules
> in methanol
> 
> thanks
> 
> 
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