open shell mp2 directive


Gets Around
Hi,
I'm trying to calculate `direct_mp2` for 2 monomers. Using the following code so far. But for even number of electrons it crashes. The directive I've been using:
start dimer
geometry units angstrom
  #symmetry c1
  N 13.356 -4.360 16.307;H 12.631 -4.575 16.716;N 11.384 -5.455 18.225;C 10.267 -4.749 18.620
end

basis "ao basis"
  N library 6-311+g*
  H library 6-311+g*
  O library 6-311+g*
  C library 6-311+g*
  bqN library N 6-311+g*
  bqH library H 6-311+g*
  bqO library O 6-311+g*
  bqC library C 6-311+g*
end

mp2
  freeze atomic
end

bsse
 mon first 1 2
 mon second 3 4
end

task direct_mp2 energy


But it gives me following error message:
              monomer     first      :   1  2
              monomer     second     :   3  4


                              BSSE Energy Correction
                              ----------------------


 ------------------------------------------------------------------------
 scf: no. of closed-shell electrons is not even!                   0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    31: task direct_mp2 energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation


 For further details see manual section:                                                                                                                                                                                                                                                                
0:0:scf: no. of closed-shell electrons is not even!:: -1
(rank:0 hostname:cn0090 pid:22553):ARMCI DASSERT fail. ../../ga-5-3/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Illegal seek
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 4 DUP FROM 0 
with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------


Little suggestions regarding that would be highly appreciated.

Forum Vet
I believe that the NWChem BSSE bultiin functional might not be ready for open-shell systems.
You might be in better shape using the python interface
http://nwchemgit.github.io/index.php/Python#Scan_using_the_BSSE_counterpoise_corrected_energ...

Gets Around
Hi Edoapra,
I have tried this. It also raises error message:

 ------------------------------------------------------------------------
 direct_mp2: scftype not RHF                 911
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    35: task direct_mp2 energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 There is an error in the input file
 ------------------------------------------------------------------------
 For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentati




And if I use
task mp2 energy
, then it raises another error saying:


------------------------------------------------------------------------
 bsse_energy: no geometry                    0
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
  current input line : 
    36: task mp2 energy
 ------------------------------------------------------------------------
 ------------------------------------------------------------------------
 This error has not yet been assigned to a category
 ------------------------------------------------------------------------


Can I please get little support to resolve this issue.
Thank you.

Forum Vet
Python BSSE example
Here is an example of how you could using the python interface to compute BSSE
http://nwchemgit.github.io/images/Bpy.nw

DISCLAIMER: I did not check the accuracy of the formula used to compute BSSE


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