How to do Mulliken Population Analysis with MP2?

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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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Threads 10
Posts 1594
https://github.com/nwchemgit/nwchem/wiki/MP2#one-electron-properties-and-natural-orbitals


mp2
  freeze atomic
end

task mp2 gradient

property
  vectors  h2o.mp2nos
  mulliken
end

task mp2 property
Edited On 3:30:18 PM PDT - Mon, Apr 23rd 2018 by Edoapra

Just Got Here
Threads 2
Posts 4
Thanks very much!
This is very useful and it works fine.


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