[molpro-user] XYZ input

[Jayashree]

I tried 'geomtyp' instead of 'geomtype'. It still gives me the same error
that I mentioned -
 Faulty geometry input, specified line:
H
1.072766
0.000000
-0.341914
 Your input contained            4  fields, but there should have been
           5

 Z matrix     Current Z-matrix
 ========

 Records:   700.0   700.0
 Maximum, total, and current numbers of geometry points 100   0   0
 Orientation using atomic masses

   #     Tag     N1 Distance  N2 Angle     N3 Angle        J

   1  1
   2  2   O       0 0.000000   0 1.475858   0
   3  3   H       0  ? Error
 ? Too few geometry parameters given on zmatrix line
 ? The problem occurs in zmatrix

My input is -
  basis=6-311++G
  geomtyp={xyz}
  geometry={
  5

 O,  0.000000,  0.000000,  1.475858
 H,  1.072766,  0.000000, -0.341914
 H, -0.536383,  0.842442, -0.341914
 H, -0.536383, -0.842442, -0.341914
 C,  0.000000,  0.000000,  0.000000
  }


On Fri, Nov 14, 2008 at 11:24 AM, Grant Hill <jghill at wsu.edu> wrote:

> Hi Jayashree,
>
> It appears you have a small typo
>
> On 13 Nov 2008, at 07:55, Jayashree wrote:
>
>   geomtype=xyz
>>
>
> that should be geomtyp=xyz (no 'e' at the end).
>
> HTH,
>
> Grant
>



-- 
Jayashree
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