AS V30 Release Notes
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Section A contains a Summary of (some) differences in results between V30 & V29.

Section B covers the same topics, in (much) more detail.


Section A:

1/ To convert configuration-average electron-impact excitation collision strengths to a
cross section, the relevant initial statistical weight to divide by is now that given 
in the configuration-average energy list found at the top of the adf04 file.

2/ Following-on from V29 (see V29 Release Notes) external orbitals read-in from
a radwin file are no longer automatically Schmidt orthogonalized.
Rather, the user must explicitly request such via ORTHOG='YES' in &SMINIM.

3/ KUTSS=-9 no longer flags all possible 2-body fine-structure interactions.
It has long been covered by KUTSS=-MAXCF, where MAXCF is the total number of configurations.


Section B:

1/Historically, configuration-average (CA) collision strengths were "normalized" such that
to convert them to cross sections they were to be divided by the statistical weight of the
active electron pair of the initial configuration of the transition. This is because CA
does not depend on spectators. But, this is non-obvious to users (e.g. ADAS) of adf04 files.
Now, collision strengths are "normalized" such that to convert to cross sections they
are simply to be divided by the total statistical weight of the initial configuration,
as is given in the configuration-average energy list found at the top of the adf04 file.
A side benefit is that these collision strengths match LS/IC collision strengths summed-over
all initial & final terms/levels (configuration and spin-orbit mixing excepted, of course).

2/By default, switch-off orthogonalization if (radwin) external orbitals are in use,
unless user explicitly asks for such via ORTHOG='YES', or any of the alternatives which
explicitly specify orthhogonalization.
This is the opposite of historic default, for safety.
It remains the case that the user can decide whether to supply orthogonal or non-orthogonal orbitals,
and choose whether to orthogonalize or not internally. There has never been, nor is there currently,
any option to treat internal and external orbitals separately within AS. The whole set is orthogonalized,
or not by AS.

3/Removed anachronistic KUTSS=-9 to flag all possible 2-body fine-structure interactions (2fs).
It has long been covered by KUTSS=-MAXCF where MAXCF is the total number of configurations,
or any |number| greater than MAXCF. KUTSS=-9 is legacy of I2 fixed-format input.
Thus, it is now possible to set all 2fs between the first 9 configurations, however unlikely
an event that may be. In this instance, we write a warning if the user sets KUTSS=-9.
The main point is to focus on the general properties of KUTSS, not recalling obscure
values such as -9, which mean nothing to new users.
We do still allow historic KUTSS=0 as switching-on for the first/ground configuration only.
KUTSS=-1 has long been advertised as default, with *all* 2fs being omitted.
This change is *NOT* ported back into v29.x, but the v29.x WRITEUP has been modified
to make no reference to KUTSS=-9 and to direct the user to use -MAXCF instead.

NRB 10/11/23