[molpro-user] problem with SLAPAF constraint

[Andy May]

Shachar,

A bug report has been made about this problem:

https://www.molpro.net/bugzilla/show_bug.cgi?id=3999

Best wishes,

Andy

On 14/02/13 17:47, Shachar Klaiman wrote:
> Dear molpro users,
>
> I am trying to perform a constrained optimization with slapaf but keep
> getting an error message about the atom specifications. I have tried
> many types of specification and geometry input but they all result in
> the same message:
>
> *****************
> PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.
> Werner
>
>   ? Error
>   ? Wrong atoms specification
>   ? The problem occurs in CONS_PARSESTR
> *****************
>
> The input I use is as follows:
>
> **********************
> geomtyp=xyz
> geometry={
>     14
>   HF-SCF000/AVDZ  ENERGY=-339.52736086
>   N1         -0.6008305860        1.3734844428       -0.0000004728
>   N2          0.6008227340        1.3734877869       -0.0000006381
>   C1         -0.6599690213       -0.7035806493       -1.2331042232
>   C2         -1.2241519460       -0.0204813392       -0.0000001266
>   C3          1.2241520754       -0.0204745467       -0.0000004633
>   C4          0.6599716914       -0.7035769499       -1.2331050567
>   C5          0.6599730600       -0.7035736683        1.2331056606
>   C6         -0.6599676800       -0.7035771336        1.2331064822
>   H1          2.2999833641        0.0941966335       -0.0000006327
>   H2         -2.2999839058        0.0941835441        0.0000000000
>   H3         -1.2996459936       -1.0842250081       -2.0128910281
>   H4          1.2996497841       -1.0842183815       -2.0128923852
>   H5         -1.2996437212       -1.0842204495        2.0128945600
>   H6          1.2996521153       -1.0842138455        2.0128927979
> }
> basis=AVDZ
>
> hf
> {optg;
> method,SLNR;
> primitive,d1,dissoc,group1=[3,4,5,6,7,8,9,10,11,12,13,14],group2=[1,2];
> constraint,1.0,d1;
> }
>
> ***************************
>
> I also tried writing N1,N2 etc. in the group but that didn't change
> anything.
>
> Any ideas?
>
> Best regards,
> Shachar
>
>
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