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Release66:Changelog

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  1. New qmd module AIMD (NVT, NVE) for molecular and finite systems. It can be used with all Gaussian basis set ground and excited-state methods in NWChem that can provide an energy/gradient (analytic or numerical). It can also be combined with COSMO. A qmd_analysis standalone code is also provided to analyze the trajectory data.
  2. York-Karplus approach in COSMO (keywords to invoke the Klamt-Schuurmann approach is included in the documentation). With the extensive changes that were made in the COSMO module, the Klamt-Schuurman approach is not perfectly backward compatible with the previous 6.5 release. Some cases show small differences in the energies. We are working on a patch for backward compatibility.
  3. Improvements in the NWXC module (experimental)
  4. Integration of FEFF6 library into AIMD (FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure (XANES) and various other spectra for clusters of atoms developed at the University of Washington (Rehr's group) http://feffproject.org/ ).
  5. New implementation of the PAW method into PSPW. Simple to use, just include PAW potential library in the PSPW simulation.
  6. Grimme2, and Grimme3 potentials added to NWPW
  7. MGGA-MVS Exchange functional added to gaussian DFT module
  8. Initial convergence of NWPW wavefunctions now done using finer grids in successive stages.
  9. Reading and writing of NWPW wavefunctions in ASCII format. To use just append .ascii to the NWPW vectors filename
  10. Metropolis NVT and NPT added to PSPW
  11. Equation parser for defining collective variables in Metadynamics and TAMD
  12. New NEB solver based on Full Approximation Scheme (FAS) solver. Currently only available on Bitbucket (https://bitbucket.org/ebylaska/python-neb.git). Integrated version will be available soon in the development tree.
  13. Parallel in time integrator for use with NWChem. Python programs available at ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-139-011332/
  14. Trajectories from the NWChem molecular dynamics module can be exported in the xyz format
  15. Intel Xeon Phi port for MR-CCSD(T)
  16. The supported version of the Global Arrays library is now 5-4
  17. New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
  18. Streamlined installation (automated detection of MPI variables)
  19. Improved ScaLapack and ELPA integration. The current ELPA interface is compatible with the 2015.05 release.
  20. Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
  21. Improved parallel scalability of Semi-direct MP2
  22. Improved stability of in-core installation (e.g. USE_NOIO=y) of Semi-direct MP2
  23. Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for MR-CCSD(T) CCSD(T)]
  24. New LINUX64 architecture available: ppc64le
  25. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  26. Bug fix for anisotropic part of the DFT polarizabilities
  27. Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)