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Development of a program for MCSCF calculations with large basis sets

A new program named JASON2 for ab initio MCSCF calculations with large basis sets has been developed. In this program, the density‐formulated super‐CI CASSCF method proposed by Roos et al. was adopted in order to overcome difficult problems caused by large basis sets. The sparsity of integrals and vectorization on supercomputers were utilized as much as possible. With JASON2, we performed CASSCF calculations on a Fe–porphine complex with 232 CGTFs (contracted Gaussian‐type functions). Our algorithms and timing data of the above calculations are reported.