[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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