PRODEN: A new program for calculating integrated projected populations

✍ Scribed by Dimitris K. Agrafiotis; Brian Tansy; Andrew Streitwieser

• Book ID: 102878460
• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 945 KB
• Volume: 11
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540110914

✦ Synopsis

Two new computational methods for the evaluation and partitioning of projected, planar, and averaged slab electron densities, implemented in the program PRODEN, are presented. The new algorithms for the projection, demarcation, and integration of electron densities are described and evaluated in terms of speed and numerical accuracy. Integrated Projected Populations are analyzed and some of the advantages and limitations of the methods are discussed.