PURPOSE: In this tutorial, it is described how to prepare a .oeh structure file compatible with the LJC parametrization, that is, containing Electrostatic Potential (ESP) charges rather than the default Extended Hückel ones. At the same time, the production of a charge density file to be used in subsequent Pixelc calculations is also shown. The same test case used in Tutorial T1 is employed.
REFERENCE to main manual: Sections 2.1.2 (LJC potential); 3.1.2 (crypar.par) 3.2.5 (Pixmt2).
FILES: Click here to download the materials for this exercise: sample.gjf, sample.oeh and sample.out. You also need the runpixmt2 macro available in the batch directory of the package and a licence to run the Gaussian® quantum simulation package. File sample.oeh can be also obtained from Tutorial T1 and refers to ACSALA01, the P21/c structure of acetylsalicylic acid. Place sample.oeh and pertinent (Windows/Unix) macros into your working directory.
