Development of New Software for Electronic Structure Theory (CHSSI)
Final rept. 1 Aug 1997-31 Jan 2002
IOWA STATE UNIV AMES DEPT OF CHEMISTRY
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The objective of this work is to develop a broad array of methods for electronic structure theory, with special emphasis on improved parallel codes. A new highly scalable code for frozen core second order perturbation theory MP2 gradients for closed shell molecules has been developed and is on-line for general use at several IBM SP2 and Cray T3E systems. The key element of this approach is our distributed data interface DDI that facilitates distribution of very large arrays across all available nodes. This code has been ported to the cluster environment, so it can now be used on clusters of PCs or Macs running Linux, as well as on clusters of high performance workstations. The development of analogous codes for molecules with unpaired electrons is in progress. The sequential unrestricted MP2 code has been completed, and a parallel version of this code is in progress. The derivation for the preferred restricted open shell ZAPT method is complete and a paper describing this method has been accepted for publication. The code for implementing Hartree-Fock with DDI has been completed, and a paper describing this code is in press. We are now turning to analogous developments for MCSCF and CI codes. A scalable code for the multi-reference second order perturbation theory has been completed.
- Computer Programming and Software
- Computer Systems
- Atomic and Molecular Physics and Spectroscopy