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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