From 37c7765e81cf243152144d0ecebb8118a04aa0a9 Mon Sep 17 00:00:00 2001 From: Dunyou Wang Date: Tue, 17 Mar 2009 22:26:15 +0000 Subject: [PATCH] add 511 to tree --- release.notes.5.1.1 | 42 ++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 42 insertions(+) create mode 100644 release.notes.5.1.1 diff --git a/release.notes.5.1.1 b/release.notes.5.1.1 new file mode 100644 index 0000000000..0cc71cbe91 --- /dev/null +++ b/release.notes.5.1.1 @@ -0,0 +1,42 @@ +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