Recent Changes - Search:

edit SideBar

Theoretical Details To Partial AO Algorithms

The basic idea of partial AO algorithms is easily explained for the following term:

Z_{ij}^{ab}=\sum_{e,f}\langle ab|ef\rangle t_{ij}^{ef}

which is calculated as

a) partial transformation of the amplitudes from MO to AO representation

t_{ij}^{\mu \nu}=\sum_{e,f} c_{\mu e} c_{\nu f} t_{ij}^{ef}

b) contraction with AO integrals

Z_{ij}^{\mu \nu}=\sum_{\sigma \rho}\langle \mu \nu | \sigma \rho \rangle t_{ij}^{\sigma \rho}

c) back transformation to the MO representation

Z_{ij}^{ab}=\sum_{\mu,\nu}c_{\mu a}c_{\nu b}Z_{ij}^{\mu \nu}

In this way, a full transformation of the AO two-electron integrals is avoided and the disk space requirements are drastically reduced.

Edit - History - Print - Recent Changes - Search
Page last modified on January 15, 2009, at 09:05 PM
This page has been visited 17 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.