[molpro-user] problem with SLAPAF constraint

[Shachar Klaiman]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130214/bb7d3666/attachment.html>