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Release Notes for ACESIII version 3.0.6
1. The maximum number of shells was increased from 200 to 5000.
2. The maximum number of contracted basis functions possible was changed from
255 to 5000.
*3. The geometry optimization underwent extensive modification to handle larger and
more complicated molecules.
4. All default jobflows use the SCF using the atomic density guess.
5. The following sial codes have undergone optimizations.
- uhf/rhf ccsd(t) use original subsegments but are not partitioned.
> max occupied subindex(input) dictates the subsegment size now.
- rhf/uhf mbpt(2) geometry codes make better use of symmetry and uses an improved
two-electron integral transformation
- rhf/uhf cis codes
* - rhf/uhf eom-ccsd codes optimized and compute properties right after the state.
- bug fix in rhf lambda codes. Slight mismatch in DIIS vectors and amplitudes fixed.
- minor optimzation in uhf lambda codes.
- rhf/uhf one_grad codes optimized further(minor).
- rhf ccsd codes optimized(slightly) to scale higher.
6. A highly optimized LCCD(RHF) gradient code has been added.
Entries with a * represent significant improvements in capability.
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