Configuration interaction computer programs

Safety Monitor is an interactive computer program (Stamm, 1996) that performs real-time assessments of configuration-specific plant accident risk. Originally used at Southern California Edison s San Onofre station in 1994, further development was sponsored by three nuclear utilities and EPRI, to include shutdown operation and expanded user features. It will be enhanced to calculate large early release frequency (a Level 2 risk). 

S. Fritzsche, Ch. Froese Fischer, G. Gaigalas, RELCI A program for relativistic configuration interaction calculations, Comput. Phys. Com-mun., 148, 103-123 (2002). 

P. Bogdanovich, R. Karpuskiene, A. Momkauskaite, A program of generation and selection of configurations for the configuration interaction method in atomic calculations SELECTCONF, Comput. Phys. Commun., 172, 133-143 (2005). 

H. Dachsel, R. Shepard, J. Nieplocha, and R. J. Harrison,/. Comput. Chem., 18,430 (1997). A Massively Parallel Multireference Configuration Interaction Program The Parallel COLUMBUS Program. 

The valence bond or configuration-interaction stage of the computation is carried out by means of a flexible, cofactor-driven program which is based upon the Lowdin formulation of matrix elements of the Hamiltonian between Slater determinants composed of non-orthogonal orbitals. The computational work here is proportional to N, and the program is not subject to the current spin-coupled restrictions on and N . It is described in more detail in Section V. 

The relative calculational efficiency of EOM-Green s function methods and conventional configuration interaction methods is a difficult matter to assess, since it is intimately bound to the question of optimization of computer codes. Our major emphasis has been on determining the requirements for an accurate and reliable EOM theory. Of necessity, the program optimization has to an extent taken a back seat to the constant changes introduced in the theory in the course of this work. However, the demonstrated ability to obtain accurate results for the simple ionization potentials of small molecules with very small primary operator spaces bodes well for the EOM method. 

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