NWChem Version 6.1.1 Release Notes

NOTE: These release notes are not a substitute for reading the User Manual!

They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 6.1.1. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.

NWChem 6.1.1 is released as open-source under the ECL 2.0 license.

NWChem 6.1.1 is released with the latest Global Arrays Toolkit (GA-5.1)
revision 9964.

BUG FIXES since NWChem 6.1

   * PW:       Fixed backspace issues on file I/O that caused I/O errors.
   * DFT:      Removed dummy and bq centers from the Grimme dispersion
               corrections.
   * DFT:      Fixed a race condition in the density fitting code.
   * DFT:      Added a check for singularities in the HCTH functionals.
   * DFT:      Fixed a problem with the DFT grids which caused strange behaviors
               if the number of cores is so large that some cores do not get
               any grid points.
   * HF&DFT:   Fixed rolling back to distributed memory Fock-builder if not
               enough memory is available to use the replicated data one.
               Previously the code would crash trying to use non-existing GAs.
   * HF&DFT:   Fixed clashes between MPI and GA communication when using OpenIB
               which enhances the stability.
   * MP2&DFT:  On systems with limited I/O capabilities some quantities like
               2-electron integrals and DFT grids are now stored in memory
               rather than on disk.
   * CASSCF:   Added ga_sync to fix race conditions that can cause the Davidson
               diagonalizer to fail.
   * CASSCF:   Fixed a problem with the phase in the Lagrangian that caused
               problems with the gradient evaluation.
   * RAMAN:    A number of problems with static polarizabilities were fixed.
   * Property: Fixed an issue with add_patch that caused unexpected results
               with dynamic polarizabilities.
   * DRDY:     Removed system calls to copy files avoiding forking from NWChem
               processes which is relatively likely to fail due to the resources
               attached to such a process.
   * Input:    Fixed some issues with GEOM LOAD that caused the selection of
               centers to fail in some cases.
   * Geometry: Dummy centers are no longer removed from a geometry so that 
               constraints involving those centers remain valid.
   * Memory:   All shared memory (global memory region) is now allocated at
               the start.
