Subject: Re: CCL:Optimisation with moderedun in Gaussian 98

From: Nicolas Ferre <[email-masked]>
Date: Mon, 6 Aug 2001 08:14:41 +0200

Hi David,

This is not the first time I see this request for partial optimization, given 
the input geometry in cartesian coordinates (CCL archives !!)
You don't need to use ADDREDUNDANT.
Between the atomic symbol and the coordinates, write 0 to let the atom moving 
freely (this is the default) or write -1 to freeze its position.
Your input would be:

# BP86 OPT GEN Pseudo=Read

Optimisation of Ir(H2O)6 GS

3 1
Ir            0     0.0000000000   0.0000000000   0.0000000000
O           0   -2.0789600000   0.0000000000   0.0000000000
O           0     2.0789600000   0.0000000000   0.0000000000
O           0     0.0000000000  -2.0789600000   0.0000000000
O           0     0.0000000000   2.0789600000   0.0000000000
O           0     0.0000000000   0.0000000000  -2.0789600000
O         -1     0.0000000000   0.0000000000   2.0789600000
H           0   -2.6297790000   0.0000000000   0.8244590000
H           0     2.6297790000   0.0000000000  -0.8244590000
H           0   -2.6297790000   0.0000000000  -0.8244590000
H           0     2.6297790000   0.0000000000   0.8244590000
H           0   -0.8244590000  -2.6297790000   0.0000000000
H           0     0.8244590000  -2.6297790000   0.0000000000
H           0   -0.8244590000   2.6297790000   0.0000000000
H           0     0.8244590000   2.6297790000   0.0000000000
H         -1     0.0000000000  -0.8244590000   2.6297790000
H           0     0.0000000000   0.8244590000  -2.6297790000
H           0     0.0000000000  -0.8244590000  -2.6297790000
H         -1     0.0000000000   0.8244590000   2.6297790000

Nicolas

On Sunday 05 August 2001 07:48, De Vito David (DIP) wrote:
> Good morning from Switzerland !
>
> I'm trying to make optimisation with cartesian coordinates with Gaussian
> 98. I'd like to keep some atoms freezed in the molecule and I use the
> AddRedun mode to make this.
>
> The first optimisation cycle seems to work fine, but after, all the atoms
> coordinates are modified and at the end of optimisation, the atoms that I
> frozed are displaced too.
>
> Here is my input, I hope that somebody can help me !
>
>
> Best regards,
>
>
> 			D. De Vito.
>
>
> -----------------------------------------------------
>
>
> # BP86 OPT=AddRedun GEN Pseudo=Read
>
> Optimisation of Ir(H2O)6 GS
>
> 3 1
> Ir                 0.0000000000   0.0000000000   0.0000000000
> O               -2.0789600000   0.0000000000   0.0000000000
> O                2.0789600000   0.0000000000   0.0000000000
> O                0.0000000000  -2.0789600000   0.0000000000
> O                0.0000000000   2.0789600000   0.0000000000
> O                0.0000000000   0.0000000000  -2.0789600000
> O                0.0000000000   0.0000000000   2.0789600000
> H               -2.6297790000   0.0000000000   0.8244590000
> H                2.6297790000   0.0000000000  -0.8244590000
> H               -2.6297790000   0.0000000000  -0.8244590000
> H                2.6297790000   0.0000000000   0.8244590000
> H               -0.8244590000  -2.6297790000   0.0000000000
> H                0.8244590000  -2.6297790000   0.0000000000
> H               -0.8244590000   2.6297790000   0.0000000000
> H                0.8244590000   2.6297790000   0.0000000000
> H                0.0000000000  -0.8244590000   2.6297790000
> H                0.0000000000   0.8244590000  -2.6297790000
> H                0.0000000000  -0.8244590000  -2.6297790000
> H                0.0000000000   0.8244590000   2.6297790000
>
> 1 B
> 2 B
> 3 B
> 4 B
> 5 B
> 6 B
> 7 B
> 8 B
> 9 B
> 10 B
> 11 B
> 12 B
> 13 B
> 14 B
> 15 B
> 16 B
> 17 B
> 18 B
> 19 B
> 7 F
> 16 F
> 19 F
>
> >...
>
> ****************************************************************
>
> D. De Vito
> Enseignant de Chimie et d'Informatique, Bureau de Gestion
> Collège Rousseau
> 16A, Avenue du Bouchet
> Case Postale 216
> 1211 Genève 28
> Suisse
> +4122 / 733.71.30 (Collège)
> +4122 / 328.92.16 (Domicile)
> +4176 / 532.47.40 (Mobile)
> http://lcta.unige.ch/~devito (Personal Page)
> http://wwwedu.ge.ch/po/rousseau (Site Officiel du Collège)
>
> ****************************************************************
>
>
>
>
>
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-- 
Nicolas FERRE
Equipe de Chimie Theorique - UMR UHP/CNRS 7565
BP 139 - 54506 VANDOEUVRE-LES-NANCY - FRANCE

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