2017-12-01 17:02:08 -08:00
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NWChem Version 6.8 Release Notes
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NWChem is now available on Github at
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https://github.com/nwchemgit/nwchem
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New User Manual wiki pages at
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https://github.com/nwchemgit/nwchem/wiki
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NWChem 6.8 is released as open-source under the ECL 2.0 license.
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NWChem 6.8 will be released with the latest Global Arrays Toolkit (v5.6.3).
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NEW FUNCTIONALITY
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High accuracy
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2017-12-11 20:14:00 -08:00
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* Optimized four-index integral transfromation based on the loop-fusion algorithms
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* Universal state selective formulations of state-selective multi-reference coupled cluster
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formalisms: Brillouin-Wigner and Mukherjee MRCCSD approaches (diagonal USS(2) and perturbative USS(pt) methods)
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2017-12-01 17:02:08 -08:00
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2017-12-04 10:41:31 -08:00
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Gaussian basis DFT & TDDFT (linear-response and real-time)
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2017-12-01 17:02:08 -08:00
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* New HLE16 density functional
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2017-12-11 16:01:11 -08:00
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* van Wullen model potential approach for ZORA (and SO-ZORA) and relativistic properties
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2017-12-04 11:08:47 -08:00
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* Restarts for properties (hessian, magnetic properties) and TDDFT
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2017-12-04 10:41:31 -08:00
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* Higher-order multipoles for TDDFT oscillator strengths
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2017-12-04 15:06:08 -08:00
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* CD fitting enabled in the spin-orbit DFT code
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* Solvation capabilities enabled in spin-orbit DFT code
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2017-12-04 15:07:06 -08:00
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* Real-time TDDFT excited-state density absorption
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2017-12-04 15:06:08 -08:00
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* Molecular response properties and TDDFT spectra along the ground state trajectory with Gaussian basis AIMD
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2017-12-11 16:01:11 -08:00
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* Valence-to-core X-ray emission spectroscopy (VtC-XES) with TDDFT
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2017-12-01 17:02:08 -08:00
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Plane-wave DFT and dynamics
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*
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Properties
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2017-12-04 10:41:31 -08:00
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* MoVIPac interface (contact Jochen Autschbach (SUNY, Buffalo))
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2017-12-01 17:02:08 -08:00
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Enhancement
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* improved parallelization for second derivative code
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* improved Raman code
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2017-12-04 10:41:31 -08:00
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* improved ZORA properties code
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2017-12-01 17:02:08 -08:00
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Output
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* Molden format for exchanging wavefunctions
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Other
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* All basis sets from BSE
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New Ports
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* Linux Power8 (ppc64le)
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* Intel KNL (USE_KNL=1)
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BUG FIXES
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* Cosmo Initialization
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* removed some point groups previously recognized with Abelian symmetry
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* M06 functional
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* Dplot
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* stagnant condition in Driver when small eigenvalues are present
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* Geometry Optimization
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* argv() use in Global Arrays
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* Raman displacement
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* zgesvd wrapper
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* GNU compilers version 6 and 7
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* vdw code
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* Intel compilers 2017 and 2018
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* CDFT code
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2017-12-04 10:41:31 -08:00
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* error 'dft_3cincor: blew out of dbls'
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