Efficient Electronic Integrals and their Generalized Derivatives for Object Oriented Implementations of Electronic Structure Calculations

For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of electronic integrals and their generalized derivatives were implemented in new object oriented codes with attention paid to efficient execution on modern processors with a deep hierarchy of data storage including multiple caches and memory banks. Particular attention has been paid to define proper integral blocks as basic building objects. These objects are stand-alone units and are no longer tied to my specific software. They can hence be used by any quantum chemistry code without modification. The integral blocks can be called at any time and in any sequence during the execution of an electronic structure program. Evaluation efficiency of these integral objects has been carefully tested and it compares well with other fast integral programs in the community. Correctness of the objects has been demonstrated by several application runs on real systems using the ACES III program. (c) 2008 Wiley Periodicals, Inc.