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NWChem Version 5.1.1 Release Notes
(Also available at
http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.1.1.html)
NOTE: These release notes are not a substitute for reading the User Manual!
They are meant to give a thumbnail sketch of the new capabilities and bug
fixes that are available in NWChem Version 5.1.1. When there is a conflict
between the release notes and the User Manual, the User Manual takes
precedence.
DFT:
o The DFT-D approach is now available. This allows one to add long-range dispersive corrections to DFT in an empirical fashion.
DNTMC:
o New Dynamical Nucleation Theory Monte Carlo (DNTMC) module to determine
probability distributions and evaporation rates of molecular clusters
NBO:
o Hooks are reinstated that enable users to compile NBO into NWChem
NWPW:
o Fractional occupation of molecular orbitals added to PSPW
o 2d processor grid for PSPW
o Born-Oppenheimer dynamics option added to PSPW (i.e. task pspw Born-Oppenheimer)
o Unnecessary duplication of the Ewald sum (ion-ion) code removed
TCE:
o The fourth order many-body perturbation correction (MBPT4) in TCE module has been tremendously improved
o Additional algorithms for the 2-e integral transformation, including
efficient and scalable spin-free out-of-core N5 algorithms
o Hybrid I/O schemes for both spin-orbital and spin-free calculations
which eliminate the memory bottleneck of the 2-e integrals in favor of
disk storage
o Parallel check-pointing and restart for ground-state (including
property) calculations at the CCSD, CCSDT and CCSDTQ levels of theory
o Dynamic dipole polarizabilities at the CCSDTQ level using the linear
response formalism.
A general FAQ is available at
http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html
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