T4. Calculation of atom-atom lattice energies
PURPOSE: In this tutorial, it is described how to use module Crysaa to compute static atom-atom interaction energies and lattice energies of the test case used in Tutorials T1 and T2.
REFERENCE to main manual: Sections 2.1 (CLP and LJC potentials); 3.1 (Crysaa); 3.1.2 (crypar.par).
FILES: Click here to download the materials for this exercise, files crypar_CLP.par, crypar_LJC.par, sample.oeh, samplesp.oeh. You need runcrysaa macro available in the batch directory of the package. Files sample.oeh and samplesp.oeh can be also obtained from Tutorials T1 and T2. They both refer to ACSALA01, the P21/c structure of acetylsalicylic acid, and differ by the atomic charges, which are compatible either to the CLP parametrization (sample.oeh) or the LJC one (samplesp.oeh). Place .oeh files, plus pertinent (Windows/Unix) macros, into your working directory.
