Develop: Acajou 7.3.4-beta

Changelog:

• As G09 and G16 now have their own settings, (almost) all changes to the G03 codereg files have been rolled back

Stable: Abelsonite 7.2.3

Changelog:

• G09 and G16 have been added as selectable codes. Note that the default settings in G09/G16 are now different from those for G03.

Develop: Acajou 7.3.3-beta

Changelog:

• Can now compile on debian 9 (GCC 6.4)
• Fixed issue with basis set quick select menu

THIS RELEASE HAS NOT BEEN TESTED

Stable: Abelsonite 7.2.2

Changelog:

• Can now be compiled on debian 9 (GCC 6.4)

THIS RELEASE HAS NOT BEEN TESTED

BASE v7.0.5

Changes:

• can now be compiled on debian 9 (GCC 6.4)

Develop: Acajou 7.3.2-beta

Fixes a few bugs related to parsing gaussian 09 output, namely:

• no display of orbital occupancy when nosymm is used
• job shows up as failed when symm is used
• all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g09, and not g03.

Note that debian_install_ecce.v7.3.2-beta.csh is built for debian 8

Stable: Abelsonite 7.2.1

Fixes a few bugs related to parsing gaussian 09 output, namely:

• no display of orbital occupancy when nosymm is used
• job shows up as failed when symm is used
• all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g03.

Note that debian_install_ecce.v7.2.1.csh is built for debian 8

BASE 7.0.4

Fixes a few bugs related to parsing gaussian 09 output, namely:

• no display of orbital occupancy when nosymm is used
• job shows up as failed when symm is used
• all TD-DFT jobs show up as failed

NOTE that the fix is only applied for jobs launched as g03.

Note that debian_install_ecce.v7.0.4.csh is built for debian 8

Develop: Acajou 7.3.1

G09 support added -- does not mean that G09 /features/ have been added.

Will not add binary builds for patch-level releases.

Develop: Acajou 7.3.0

Adds a lot of changes to functionality and defaults. These have been added over several years and are poorly documented.

• Some of the changes involve improved parsing of output.
• More basis sets have also been added.
• Default XC is now PBE0, rather than B3LYP. This was obviously a personal choice and not an objective one
• The quick list over basis sets has also been changed. The choice of basis sets is again subjective.
• Fix to issue with MO being read from first step during an optimisation, and not the last one, in nwchem output

Note that debian_install_ecce.v7.3.0.csh is built for debian 8