Subject: Optimisation with moderedun in Gaussian 98

From: "De Vito David (DIP)" <[email-masked]>
Date: Sun, 5 Aug 2001 07:48:19 +0200

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.

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# 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

...

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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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