[molpro-user] partial geometry optimization ACTIVE/INACTIVE

[Berger Raphael]

Dear David,
thank You for your suggestion. In reality I have a large Z-Matrix 
containing numerical values and I wanted to optimize iteratively 2 of them 
with one method and then the rest with another method without having to 
define each variable. Which is according to what Kirk said not possible I 
guess.

best regards
 	Raphael

On Mon, 8 Dec 2008, David Glowacki wrote:

> The following input file does what you want it to:
>
> ***
> memory,200,m
>
> rOH = 1.0
> a1  = 104.5
>
> geometry={
> angstrom;
> O
> H,1,rOH
> H,1,rOH,2,a1
> }
>
> basis=3-21G
>
> gdirect
> hf
>
> {optg;
> inactive,rOH;
> }
>
> --------------------------
> david glowacki
> physical chemistry
>
> Department of Chemistry
> University of Leeds
>
> -----Original Message-----
> From: molpro-user-bounces at molpro.net [mailto:molpro-user-bounces at molpro.net]
> On Behalf Of Berger Raphael
> Sent: 07 December 2008 17:59
> To: molpro-user at molpro.net
> Subject: [molpro-user] partial geometry optimization ACTIVE/INACTIVE
>
> Dear Molpro Users,
>
> while the active directive seems to work as in the manual is discribed,
> the inactive seems not to work in this case (version 2008.1,mpp):
> ***
> memory,200,m
> rOH = 1.0 angstrom
> geometry={angstrom;nosymm;noorient;
> O1;
> H2,O1,rOH;
> H3,O1,rOH,H2,104.5;
> }
>
> basis={default=3-21G}
>
> gdirect
> hf
> {optg,print=1,saveact;
> inactive,rOH;
> }
>
> .log (last point):
> ...
>  Bond lengths in Bohr (Angstrom)
>
>  1-2  1.826725119  1-3  1.826725119
>      (0.966661300)     (0.966661300)
>
>  Bond angles
>
>   2-1-3  107.68124750
> ...
> Nor any .act file is written.
>
>
> Or is it a missunderstanding?
> best regards
> 	Raphael Berger
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