diff --git a/release.notes.5.1 b/release.notes.5.1 new file mode 100644 index 0000000000..4ec374106c --- /dev/null +++ b/release.notes.5.1 @@ -0,0 +1,59 @@ +NWChem Version 5.1 Release Notes +(Also available at +http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.5.1.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. When there is a conflict +between the release notes and the User Manual, the User Manual takes +precedence. + +Several new major capabilities are available in NWChem: + o New spin-orbit zeroth-order relativistic approximation (ZORA) for Gaussian + and plane wave DFT + o Constrained DFT (CDFT) + o Fermi smearing to model metals in plane wave DFT + o Car-Parrinello QM/MM added to plane wave DFT + o + o Coupled-cluster linear response available using both restricted and + unrestricted references + o Ground-state dynamic polarizabilities at the coupled-cluster singles, + doubles, and triples levels of theory + o Second order approximate coupled-cluster model with singles and + doubles (CC2) for excited states in TCE + o + +Listed below are the major and many minor changes for each module +with significant changes. These descriptions are somewhat terse and more +information is generally available in the User Manual. + +DFT: + o Spin-free and spin-orbit zeroth-order relativistic approximation (ZORA) + o Constrained DFT (CDFT) + +NWPW: + o Fermi smearing added to BAND + o Two-component wavefunctions added to BAND + o HGH spin-orbit potentials added to BAND + o Hilbert decomposed parallel FFT added to BAND + o Car-Parrinello QM/MM added to PSPW + o Wannier orbital generation now works with non-cubic cells + o New parallel decomposition in which both the FFT grid and orbitals are + distributed has been implemented in PSPW + +TCE: + o New variants of 4-index transformation + o CC2 - second order approximate coupled-cluster model with singles and + doubles(for excited-state calculations) + o locally renormalized EOMCCSD approach + o Memory efficient version of CR-EOMCCSD(T) formalism + +Properties: + o Coupled-cluster linear response available using both restricted + (RHF/ROHF) and unrestricted (UHF/KS) references + o Ground-state dynamic polarizabilities at the CCSD and CCSDT levels of + theory using the linear response formalism + +A general FAQ is available at +http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html