Accession Number:

ADA141522

Title:

Iterative Coupling of Partitioned Clusters in the Scattered-Wave Molecular-Orbital Method.

Descriptive Note:

Interim rept.,

Corporate Author:

MASSACHUSETTS INST OF TECH CAMBRIDGE CENTER FOR MATERIALS SCIENCE AND ENGINEERING

Personal Author(s):

Report Date:

1984-05-15

Pagination or Media Count:

20.0

Abstract:

The iterative coupling technique is described and applied to the partitioned self-consistent-field X-alpha scattered-wave method. This technique allows the electronic coupling of a central cluster of atoms to its environment to be calculated iteratively, permitting scattered-wave molecular-orbital calculations to be performed on larger clusters than was previously possible. A test calculation on methanol is reported. Author

Subject Categories:

  • Organic Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE