Nwchem(any version) and NBO (5.9) linking


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Just Got Here
3:46:05 PM PDT - Mon, Sep 10th 2012
Nwchem6.1 and NBO5.9 linked and working successfully
Thanks for Bert for his comments.
1- NBO guys introduced a new routine.

There are three instances of "CALL REORDER" and one "SUBROUTINE REORDER" in nwnbo.F. What I would recommend you do is to replace

  CALL REORDER           with     CALL REORDERNBO



  SUBROUTINE REORDER     with     SUBROUTINE REORDERNBO

And, I would recommend you do this in NWChem 6.0 or NWChem 6.1.

2- Simple fix: There are two locations in the code where you have "#include "geomP.fh".

Location 1: subroutine DELSCF

Action: Change

  #include "bas.fh"

  #include "geom.fh"

  #include "geomP.fh"

To

  #include "nwc_const.fh"

  #include "bas.fh"

  #include "geom.fh"

  #include "geomP.fh"

Location 2: subroutine INTS1E

Action: Change

  #include "geom.fh"

  #include "geomP.fh"

To

  #include "nwc_const.fh"

  #include "geom.fh"

  #include "geomP.fh"

Thanks