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PAMoC User's Manual

Summary

online user manual

The PAMoC User's Manual is aimed at researchers and students who want to apply PAMoC to the analysis of experimental and theoretical electron density data (e.g. X-ray diffraction data and wave functions) in order to estimate the properties and the interaction energies of atoms and molecules. An overview of the general features of PAMoC has already been provided in the brochure and in the introductory section of this project. Further preliminary details are provided in the Introduction of this manual. Two chapters follow, “The I/O system” and “Data Input”, which describe how to communicate with PAMoC using keywords, environment variables, records and files. The structure and syntax of specific data input decks are also defined. Keywords and options are the essential reference for the PAMoC user. A manual page for each keyword describes in detail the purpose and the data input of the related program modules, with the aid of examples of data input and output of results. The appendices provide details on running the program and the installation procedure.

Contents

  1. Introduction
  2. The I/O System
  3. Data Input
  4. Keywords and Options
  5. Getting started, ...
  6. Interactive user interfaces (TUI and GUI)
  7. Tutorials