CamCASP/Releases

From CUC3
Revision as of 11:07, 9 July 2010 by import>Am592 (→‎5.5-dev)
Jump to navigation Jump to search

CamCASP => Releases and Branches

Branches

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).
  • 10-fold speed-up in calculating 2 and 3-centre Coulomb integrals.
Retrieved from "http://wikis.ch.cam.ac.uk/cuc3/wiki/index.php?title=CamCASP/Releases&oldid=4098"