diff --git a/release.notes.4.0 b/release.notes.4.0 index 43633086ed..f0d4fdf8be 100644 --- a/release.notes.4.0 +++ b/release.notes.4.0 @@ -8,6 +8,8 @@ fixes that are available in NWChem Version 4.0. When there is a conflict between the release notes and the User Manual, the User Manual takes precedence. +The changes for version 4.0.1 are listed at the bottom of this file. + The TITLE directive is no longer backward compatible. The syntax is title @@ -262,3 +264,19 @@ http://www.emsl.pnl.gov:2080/docs/nwchem/support/NWChem_FAQ.html A list of Known Bugs is available at http://www.emsl.pnl.gov:2080/docs/nwchem/support/known_bugs.4.0.html + +List of Release 4.0.1 changes in the source and binary download files: + + o Fix for PeIGS so cross-compiling works on SP systems. + o PSPW now works on HP + o Fix for PSPW simulations of charged system + o Level shift is now excluded from DFT unoccupied orbital energies + o Fix for reading cartesian hessian from a previous frequency calculation + when run in parallel + o QM MD restarts no longer fail under MPI + o MD restart files are no longer overwritten + o Order of variables for the LINK card in the PDB file is now correct + o COSMO gradients are now always calculated numerically. + o UDFT calculations with COSMO behave better. + o NWChem now dies gracefully when COSMO is run with either spherical + basis functions or with ECPs.