Hello,
I am trying to calculate the Mulliken population with MP2 theory. I guess using "property; mulliken; end" should work it out, but after I did "task mp2 property", the error " movecs_read_header: faild to open ./ IERR = 30" shows up.
My input file is:
echo
start h2o
title "h2o"
charge 0
geometry units angstroms print xyz autosym
O 2.15950 0.88132 0.00000
H 3.12950 0.88132 0.00000
H 1.83617 0.89369 -0.91444
end
basis spherical
* library aug-cc-pVDZ
end
mp2
freeze atomic
end
property
mulliken
end
task mp2 energy
task mp2 property
and the error I got is:
----------------------------
Mulliken population analysis
----------------------------
movecs_read_header: failed to open ./ IERR = 30
------------------------------------------------------------------------
hnd_vec_read: failed to read header 911
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
27: task mp2 property
------------------------------------------------------------------------
------------------------------------------------------------------------
Does anyone know how to work around this?
Thanks very much in advance!
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