printing hessian with greater precision


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Calculating frequencies for active atoms only
Hello,

I am trying to reproduce the above example for calculating frequencies for a set of active atoms while leaving the remaining atoms frozen. I encounter an error (provided below) when attempting to apply:

set hessian:compress .true.

as suggested above. I do not encounter this error when only applying:

set gen_hess:actlist 5:7

to define the set of active atoms. Can anyone help me identify the source of this error, or provide advice for properly freezing atoms during a frequency calculation?

Thanks in advance!
Tom

Input:

echo

start h2co_h2o_dat

geometry

   h                       0.00000000    -0.92494809    -2.76629063

   h                       0.00000000     0.92494809    -2.76629063

   c                       0.00000000     0.00000000    -2.18887270

   o                       0.00000000     0.00000000    -1.00283061

   h                       0.00000000    -0.74265427     1.42611142

   h                       0.00000000     0.74265427     1.42611142

   o                       0.00000000     0.00000000     2.01432013

end

basis

  * library 6-31g*

end


set gen_hess:actlist 5:7
set hessian:compress .true.

task scf freq numerical


Error:



vib_vib: unexpected EOF when reading file: "hess_file"                 911
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current input line :
33: task scf freq numerical
------------------------------------------------------------------------
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An error occured while trying to read or write to disk space
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