[molpro-user] xyz geometry specification problem

Cristopher Camacho ccamacho at linuxmail.org
Fri Sep 25 09:14:09 BST 2009


Dear Folks,

Can anyone explain me what is the story with the xyz geometry 
specification in Molpro 2009.1 (patch level 15). I have taken an input example 
directly from the manual and whenever I run it I get the following 
error

Variable memory set to  400000000 words,  buffer space   230000 words

  SETTING BASIS          =    VDZ
  SETTING GEOMTYP        =    XYZ
  ? Error
  ? Illegal xyz input
  ? The problem occurs in zmatrix.f

  GLOBAL ERROR fehler on processor   0   

Exactly the same input runs without any problems on 2008.1. Are 
there any new changes that haven't been updated in the manual?

Thanks a lot for your help.

Best regards,

Cristopher

Ps. Here is the input file

memory,20,m
basis=vdz
geomtyp=xyz
geometry={mass
    3
Water
O          0.0675762564        0.0000000000       -1.3259214590
H         -0.4362118830       -0.7612267436       -1.7014971211
H         -0.4362118830        0.7612267436       -1.7014971211
}

hf
mp2
optg
{frequencies,symm=auto
print,low=50}


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