[molpro-user] Help with SLAPAF Program

[Alexander Mitrushchenkov]

Dear Angelo,

I'm sorry, you're absolutely right. I will make a bug report, and will try to 
fix these problems as soon as possible. I'll keep you informed.

Best wishes,

Sasha


On Thursday 31 January 2008 10:29, you wrote:
> ***,bicyclobutane - ground state
> memory,128,m
>
> FILE,2,./wfu/test_constraint.wfu,new
>
> geomtyp=xyz
> geometry={
> ANGSTROM
>    10
> Bicyclobutane
>   C1,  -0.8464354380  -0.1961899345   0.2856934463
>   C2,   0.8464354380   0.1961899345   0.2856934463
>   C3,   0.1359364305   1.4453100675  -0.2977645687
>   C4,  -0.1359364305  -1.4453100675  -0.2977645687
>   H1,  -1.3189804253  -0.2580074160   1.2491001668
>   H2,   1.3189804253   0.2580074160   1.2491001668
>   H3,   0.1708354934   1.5903287379  -1.3664594314
>   H4,  -0.1708354934  -1.5903287379  -1.3664594314
>   H5,   0.1455613584   2.3655897131   0.2610880557
>   H6,  -0.1455613584  -2.3655897131   0.2610880557
> }
>
> basis=sto-3g
>
> rcc=1.50;
>
> hf
>
> {optg,3N,method=slrf
> constraint,1.500,angstrom,bond,atoms=[C2,C3];
> }
>
> put,molden,test_constraint.molden;

-- 
-----------------------------------------
Dr. Alexander Mitrushchenkov, IGR
Université Paris-Est
Laboratoire de Chimie Théorique, EA2180
5 bd Descartes, Champs-sur-Marne,
77454 Marne la Vallée Cedex 2 France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr
-----------------------------------------