[CPMD-list] linear response calculation

[Ari P Seitsonen]

Dear Ivaylo,

  Please have a look on the keyword 'CONVERGENCE' in the section '&RESP' 
(i.e. not in the section '&CPMD', where the criterion for convergence of 
the wave fucntions in the ground state is given; the syntax and meaning 
is similar, though).

    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 Thu, 3 Feb 2005, Ivaylo Ivanov wrote:

> Hello,
> I'm trying to do vibrational analysis with the option LR (Linear
> Response). The manual says that "A rule of thumb is that good results are
> obtained with a 10 times stricter convergence on the ground state orbitals
> compared to that of the response orbitals." What is not clear to me is how
> to change the convergence criterion for the response orbitals from the
> default value (1.0D-5). Any suggestions would be appreciated. Thanks very
> much in advance.
> 
> --Ivaylo Ivanov
> 
> -- 
> Ivaylo Ivanov
> Center for Molecular Modeling | University of Pennsylvania
> 231 S.34 Street,              | Philadelphia,PA 19104-6323
> tel: (215) 573 8697           | fax: (215) 573 6233
> e-mail: iivanov at cmm.chem.upenn.edu
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