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release.notes.6.8
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release.notes.6.8
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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
* NWXC module excluded from NWCHEM_MODULES=all
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'