comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-21 06:25:21 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 4

Add 4.0.1 notes

Browse source
This commit is contained in:
Theresa Windus 2001-01-16 22:35:24 +00:00
parent 8eb9ff7cbc
commit 46ee94fe01
1 changed files with 18 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

18
release.notes.4.0
View file

@ -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 <string 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.