CamCASP/Releases

CamCASP => Releases and Branches

Branches

5.6 Planned

Not yet branched. Still in Trunk/

• Lillistollen and Wheatley's Stockholder partitioning
• Fifth row atomic basis sets. Decisions need to be made about these as there aren't so many options
• More and better scripts to aid potential development.

--alston 12:48, 16 February 2011 (GMT)

5.5-dev

Branched from trunk on the 25-Mar-10.

• New program: res2disp added. Source code in src/res2disp/

Calculates dispersion energies of crystals using isotropic dispersion models.

• Kernel integrals constructed in CamCASP.

• New propagator module: Implements the ALDA(X) kernel in the manner described in Bukowski et al. CPL 414, 111(2005).
  • There are more options in this module.
  • The PBE/AC ALDAX route is the fastest and consumes the least memory.
  • PBE0/AC ALDAX+CHF is fast, but memory intensive.
  • The old propagator module can still be accessed. These deliver the highest accuracy, but are slow and require integrals from DALTON.

• 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals.

• Revision 21041 compiles with ifort. Binary is almost twice as fast as with pgf90.

• Massive improvements to the speed of the distribution algorithm. Improvements by two orders of magnitude.

• Better scripts for easier use of the code.

• Energy scan for first order energies a factor of 10 faster.