Release66:Changelog

# New qmd module [http://www.nwchem-sw.org/index.php/Release66:Gaussian_Basis_AIMD 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.
#  York-Karplus approach in [http://www.nwchem-sw.org/index.php/Release66:COSMO_Solvation_Model 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. 
# Improvements in the [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#NWXC_--_higher_order_derivatives_for_density_functionals NWXC] module (experimental)
# 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 (John Rehr's group)  http://feffproject.org/  ).
# New implementation of the PAW method into PSPW.  Simple to use, just include PAW potential library in the PSPW simulation. 
# Grimme2, and Grimme3 potentials added to NWPW
# MGGA-MVS Exchange functional added to [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Exchange-Correlation_Functionals gaussian DFT module]
# Initial convergence of NWPW wavefunctions now done using finer grids in successive stages. 
# Reading and writing of NWPW wavefunctions in ASCII format.  To use just append .ascii to the NWPW vectors filename
# Metropolis NVT and NPT added to PSPW
# Equation parser for defining collective variables in Metadynamics and TAMD
# 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.
# Parallel in time integrator for use with NWChem.  Python programs available at ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-139-011332/
# Trajectories from the NWChem molecular dynamics module can be exported in the xyz format
# Intel Xeon Phi port for [http://www.nwchem-sw.org/index.php/Release66:TCE#CCSD.28T.29_and_MRCCSD.28T.29_implementations_for_Intel_MIC_architectures MR-CCSD(T)]
# The supported version of the Global Arrays library is now [http://hpc.pnl.gov/globalarrays/release_notes.shtml#5.4b 5-4]
# New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
# Streamlined installation (automated detection of MPI variables)
# Improved ScaLapack and ELPA integration. The current ELPA interface is compatible with the 2015.05 release.
# Improved parallelization in DFT [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Specification_of_Basis_Sets_for_the_DFT_Module Charge-Density fitting] (removed semi-direct option)
# Improved parallel scalability of  [http://www.nwchem-sw.org/index.php/Release66:MP2 Semi-direct MP2] 
# Improved stability of in-core installation (e.g. <tt>USE_NOIO=y</tt>) of [http://www.nwchem-sw.org/index.php/Release66:MP2 Semi-direct MP2] 
# Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for [http://www.nwchem-sw.org/index.php/Release66:TCE#CCSD.28T.29_and_MRCCSD.28T.29_implementations_for_Intel_MIC_architectures MR-CCSD(T)] CCSD(T)]
# New LINUX64 architecture available: ppc64le  
# Bug fix for CDFT (same as [http://www.nwchem-sw.org/images/Cdft.patch.gz http://www.nwchem-sw.org/images/Cdft.patch.gz])
# Bug fix for anisotropic part of the DFT polarizabilities
# Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)