A Monte Carlo configuration generation computer program for the calculation of electronic states of atoms, molecules, and quantum dots

Published: 1 September 2000| Version 1 | DOI: 10.17632/7g9kg34rjr.1
Longyu Tong, Michael Nolan, Tongwei Cheng, J.C. Greer


Abstract The program mcci (Monte Carlo configuration interaction) is a simple to use and efficient means for performing configuration interaction (CI) calculations. As with all forms of CI, the basic problem is how to select new configurations for the expansion of the wavefunction and this is the issue addressed by mcci. The mcci program selects configurations through a Monte Carlo generation procedure and then iteratively refines the wavefunction. As a consequence, a compact CI vector results as oppo... Title of program: mcci Catalogue Id: ADMY_v1_0 Nature of problem The mcci program is a configuration interaction program and is suitable for generating highly accurate solutions to quantum-many body problems; there is no inherent limit set on the number of fermions, but typical calculations to date have considered molecules with up to 20 correlated electrons. With reasonable sized basis set expansions, 99 per cent of the correlation energy has been obtained for small molecular systems. In principle, there is no limit to the accuracy of the calculations outsid ... Versions of this program held in the CPC repository in Mendeley Data ADMY_v1_0; mcci; 10.1016/S0010-4655(00)00119-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics