Develpment and Performance Evaluation of Configuration Interaction and Complete Active Space SCF Calculation Program by Ruby Scripting Language
SPEAKER: unknown
ABSTRACT. We are developing a prototyping environmen for learning electronic structure calculations and prototyping new research ideas by using Ruby scripting language. Corresponding to various demands of electronic structure calculations, we implemented Obara's algorithms for various kinds of molecular integral calculations, and Sasaki's tensor-recoupling algorithm based on Configuration State Function (CSF) for generating $N$-electron Hamiltonian matrix element calculations. Utilizing this module for Hamiltonian matrix element calculations, user-customized configuration interaction and complete active space self-consisten-field calculations can be implemented easily. Performance evaluation results show that our program can be utilized for prototyping and studying implementations for general quantum chemistry program at least small size molecules.