comp-chem/NWChem
1
0
Fork 0
mirror of https://github.com/nwchemgit/nwchem.git synced 2026-07-28 06:05:44 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions 1

Updated with ccsd(t) bug fixes info.

Browse source
This commit is contained in:
Bert de Jong 2003-04-07 21:14:27 +00:00
parent 50f37bf29f
commit 897dbe9b9b
1 changed files with 7 additions and 0 deletions
Download patch file Download diff file Expand all files Collapse all files

7
release.notes.4.5
View file

@ -110,6 +110,13 @@ MP2:
o 64-bit platforms: removed 2GB file limit (this will drastically
reduce the number of passes)
CSD(T):
o BUG FIX: Triples energies were wrong for systems with higher than
abelian symmetry. This is now handled correctly.
o BUG FIX: Linear dependency was ignored in triples mo symmetry
transformation. Now, only nbf-# lin. dep. functions are used.
Hessian and Frequencies:
o Analytic hessian calculation with ECP basis sets can now performed