+<?xml version="1.0" encoding="UTF-8"?>
+ title="Computational chemistry concepts - CompChem concepts"
+ <h:p>Toplevel dictionary for computational chemistry</h:p>
+ Concepts in this dictionary are general throughout computational chemistry and
+ are used extensively in CompChem convention to describe the structure of
+ computational chemistry.
+ <dc:author>Weerapong Phadungsukanan</dc:author>
+ <entry id="jobList" term="job list">
+ <h:p>A list of computational job</h:p>
+ A quantum chemistry calculation is often comprised of a series of subtasks,
+ <h:i>e.g.</h:i> coarse optimisation -> fine optimisation -> NMR Spectrum Analysis; this is
+ because most quantum chemistry software packages are designed to be
+ modularised and only to perform a single task at a time. The joblist concept
+ is introduced to capture these series of successive subtasks and links
+ the information from one subtask to the next subtask.
+ <entry id="job" term="job">
+ <h:p>A job or computational task</h:p>
+ The job concept represents a computational job performed by quantum chemistry
+ software, e.g. geometry optimisation job, frequency analysis job. The job
+ concept is the smallest unit which can fully describe a general picture of
+ computational modelling.
+ <entry id="initialization" term="initialization">
+ <h:p>A initialization module for a computational job</h:p>
+ A model initialization concept represents the model parameters and inputs
+ for computational job. The model parameters are one of the most important
+ elements and exist in every modelling study. Therefore, this concept is a
+ REQUIRED element in the CompChem convention.
+ <entry id="calculation" term="calculation">
+ <h:p>A calculation module for a computational job</h:p>
+ A calculation module represents the concept of the model calculation or
+ optimisation or iteration processes for computational job.
+ <entry id="finalization" term="finalization">
+ <h:p>A finalization module for a computational job</h:p>
+ A finalization module represents the concept of the model results for
+ <entry id="environment" term="environment">
+ <h:p>A environment module for a computational job</h:p>
+ A environment module represents the concept of system environment
+ parameters, software and hardware specifications and details, e.g.
+ machine id, username, operating system, CPU architecture, programs,
+ compilers, software version, etc.