ccsd: nopen is not zero 1
Just Got Here
7:37:34 PM PDT - Fri, Aug 22nd 2014
Hi,

I'm getting an error while running NWChem for single-point energy calculation. Hope someone can help me.

Thanks.

Here is the part of the input file,

...
basis spherical
P library aug-cc-pVTZ
Au library "CRENBL ECP"
end
ecp
Au library "CRENBL ECP"
end

scf 
 uhf    

 doublet

 maxiter 2000
end

ccsd 
freeze core
end

Just Got Here
7:54:49 PM PDT - Fri, Aug 22nd 2014
ccsd: nopen is not zero:
and the output file,

...
Multipole analysis of the density wrt the origin

      ------------------------------------------------



    L   x y z        total         alpha         beta         nuclear

    -   - - -        -----         -----         ----         -------

    0   0 0 0      0.000000    -42.000000    -41.000000     83.000000



    1   1 0 0     -1.386235     -6.073466      0.432499      4.254732

    1   0 1 0      0.173579    -50.839430    -51.392912    102.405921

    1   0 0 1      0.000000      0.000000      0.000000      0.000000



    2   2 0 0    -66.302654   -211.352985   -207.111659    352.161990

    2   1 1 0      4.101123    114.956374    120.543735   -231.398986

    2   1 0 1      0.000000      0.000000      0.000000      0.000000

    2   0 2 0    -59.579910   -635.685635   -617.288743   1193.394467

    2   0 1 1      0.000000      0.000000      0.000000      0.000000

    2   0 0 2    -64.146002    -34.148123    -29.997879      0.000000





Parallel integral file used    3575 records with       0 large values



------------------------------------------------------------------------

ccsd: nopen is not zero        1

------------------------------------------------------------------------

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: 

                                                                               

                                                                               

                                                                               

                  

ccsd: nopen is not zero       1

------------------------------------------------------------------------

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:
1:1:ccsd: nopen is not zero:: 1
ccsd: nopen is not zero        1

------------------------------------------------------------------------

There is an error in the input file

------------------------------------------------------------------------

For more information see the NWChem manual at 

http://nwchemgit.github.io/index.php/NWChem_Documentation

Gets Around
7:39:37 PM PDT - Sat, Aug 23rd 2014
The CCSD module only handles closed shell systems. If you want to run CCSD calculations on an open shell system, you will need to use the TCE instead of the named ccsd module.

http://nwchemgit.github.io/index.php/CCSD
http://nwchemgit.github.io/index.php/TCE


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