From f7d5440588e12174ee94a6ef0d78b37f481080db Mon Sep 17 00:00:00 2001 From: Eric Bylaska Date: Sat, 14 May 2005 18:43:46 +0000 Subject: [PATCH] ...EJB --- release.notes.4.7 | 105 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 105 insertions(+) create mode 100644 release.notes.4.7 diff --git a/release.notes.4.7 b/release.notes.4.7 new file mode 100644 index 0000000000..b3672a3b4e --- /dev/null +++ b/release.notes.4.7 @@ -0,0 +1,105 @@ +NWChem Version 4.7 Release Notes +(Also available at +http://www.emsl.pnl.gov/docs/nwchem/release-notes/release.notes.4.7.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 4.7. When there is a conflict +between the release notes and the User Manual, the User Manual takes +precedence. + +The changes for version 4.7 are listed at the bottom of this file. + +A completely new QM/MM module that interfaces between classical molecular mechanics and quantum +mechanical modules is now available in NWChem. The user is referred to the User Manual for more +information. + +Additional major additions to the capabilities include: +o Properties module expanded with additional NMR properties for both SCF and DFT: + - Hyperfine coupling (Fermi-Contact and Spin-Dipole expectation values) + - Indirect spin-spin coupling + - Shielding now also available for DFT wave functions +o task property now requires the specification of the theory (scf or dft), making the + calculation of properties a single task instead of two (task scf; task property) +o Ability to use driver for optimization and transition states search for quantum region +o Self-consistent evaluation of metaGGA energies have been implemented in the DFT module. +o Prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) added to PSPW + + +Again, for each of these capabilities, the user is referred to the User Manual +for more information. + +Listed below are the other 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. + +CCSD(T): + o Restart capability, allowing user to start triples without redoing CCSD, has been added + +COSMO: + o Limitations on number of surface charges has been removed + o Spherical basis sets can be used + +DFT: + o Self-consistent evaluation of metaGGA energies have been + implemented in the DFT module. + +Geometry: + o Maximum number of QM atoms increased to 3000. + +Integrals: + o Memory management of integrals has been improved + +NBO: + o The NBO module has been removed from 4.7 + o However the NBO interface that produces files digestible by the standalone NBO is still there. + +NWPW: + o Pseudoptential library: most of the periodic table is now + included in pspw_default. The size of the PAW library files has been reduced. + o CPI and TETER formated pseudopotential are now readable in PSPW and BAND + o Hilbert decomposed FFT added to PSPW and PAW + o Numerical stresses added to PSPW, BAND and PAW + o PSPW: sic exchange-correlation functionals (xc = lda-sic, lda-0.4sic, pbe96-sic, pbe96-0.4sic) + o PSPW: projected density of states (DOS) + o PSPW: Velocity and Temperature simulated annealing algorithms in PSPW Car-Parrinello + o PSPW: prototype PBE0 exchange-correlation functional and Hartree-Fock (xc= pbe0, hf) + o PSPW: prototye center of rotation contraint added to PSPW Car-Parrinello + o PSPW: prototye fractional occupation + o BAND: faster lmbfgs minimizer and band-by-band minimizer added + o BAND: Density of states(DOS) and DOS integration + o BAND: Band structure code for plotting band structures including virtual orbital + o PAW: faster conjugate-gradient and lmbfgs minimizers + o PAW: 1d paw basis generator added + o PAW: local pseudopotential added to .jpp files for faster restarting + o PAW: prototype radial grid parallization + o BUG FIX: translation constraint fixed in PSPW and PAW Car-Parrinello + o BUG FIX: PBE96 semicore stress (analytitic) fixed in PSPW + +Properties: + o All properties can now be calculated with spherical basis sets + o All properties can be calculated with SCF and DFT wave functions + o Task property has changed to Task property (theory = scf or dft) + o New propeties were added (see new capabilities above) + o Improved linear response for NMR shielding, quick convergence + +QMMM: + + o New interface between classical molecular mechanics and quantum mechanical modules + o Major improvements in handling link atoms + o Ability to use driver for optimization and transition states search for quantum region + o Ability to fix atoms in the quantum region using classical molecular mechanics module + o Computation of partial numerical hessian and frequencies for the quantum region + +TDDFT: + o BUG FIX: wrong use of symmetry in non abelian point groups. Now + NWChem bails out when TDDFT is run on non abelain point groups. + o reduced memory requirements + + +A general FAQ is available at +http://www.emsl.pnl.gov/docs/nwchem/support/faq/NWChem_FAQ.html + +A complete list of Known Bugs is available at +http://www.emsl.pnl.gov/docs/nwchem/support/known_bugs.4.7.html +