[CPMD-list] linear response calculation

[Wolfram Quester]

Hi Ivaylo,

On Thu, Feb 03, 2005 at 02:51:39PM -0500, 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.

I've never worked with linear response, but having a glance though the
manual I guess this is what you need:

CONVERGENCE
Section: &LINRES
           Convergence criterion for linear response calculations.
           Default value is 10-5
	   
This means that you have to put the CONVERGENCE keyword into the
&LINRES...&END section of your input-file and give the convergence in
the next line as in

&LINRES
CONVERGENCE
 1.0.D-6
&END

HTH,

Wolfi
		      
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