NWChem Version 6.8 Release Notes NWChem is now available on Github at https://github.com/nwchemgit/nwchem New User Manual wiki pages at https://github.com/nwchemgit/nwchem/wiki NWChem 6.8 is released as open-source under the ECL 2.0 license. NWChem 6.8 will be released with the latest Global Arrays Toolkit (v5.6.3). NEW FUNCTIONALITY High accuracy * Optimized four-index integral transfromation based on the loop-fusion algorithms * Universal state selective formulations of state-selective multi-reference coupled cluster formalisms: Brillouin-Wigner and Mukherjee MRCCSD approaches (diagonal USS(2) and perturbative USS(pt) methods) Gaussian basis DFT & TDDFT (linear-response and real-time) * New HLE16 density functional * van Wullen model potential approach for ZORA (and SO-ZORA) and relativistic properties * Restarts for properties (hessian, magnetic properties) and TDDFT * Higher-order multipoles for TDDFT oscillator strengths * CD fitting enabled in the spin-orbit DFT code * Solvation capabilities enabled in spin-orbit DFT code * Real-time TDDFT excited-state density absorption * Molecular response properties and TDDFT spectra along the ground state trajectory with Gaussian basis AIMD * Valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT Plane-wave DFT and dynamics * Changed default compilation to use USE_MPIF=y and USE_MPIF4=y. To return to old defauls use set USE_MPIF=n and USE_MPIF4=n. * Upgraded all of the PSPW to use the OpenMP-MPI programming model. Significant performance improvements seen on large core machines, especially KNL. * Added Damle-Lin-Ying localization algorithm * Added localized exact exchange algorithms for AIMD * AIMD/MM lambda coupling parameter added that defines the strength of coupling between AIMD and MM. Useful for calculating solvation energies. Properties * MoVIPac interface (contact Jochen Autschbach (SUNY, Buffalo)) * Added bondings constraint to the constraint module. Useful constraint for mapping out basic chemical reactions. Enhancement * improved parallelization for second derivative code * improved Raman code * improved ZORA properties code Output * Molden format for exchanging wavefunctions Other * All basis sets from BSE New Ports * Linux Power8 (ppc64le) * Intel KNL (USE_KNL=1) BUG FIXES * Cosmo Initialization * removed some point groups previously recognized with Abelian symmetry * M06 functional * Dplot * stagnant condition in Driver when small eigenvalues are present * Geometry Optimization * argv() use in Global Arrays * Raman displacement * zgesvd wrapper * GNU compilers version 6 and 7 * vdw code * Intel compilers 2017 and 2018 * CDFT code * error 'dft_3cincor: blew out of dbls'