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Development of a program for MCSCF calculations with large basis sets

✍ Scribed by Shigeyoshi Yamamoto; Umpei Nagashima; Tomoo Aoyama; Hiroshi Kashiwagi

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 812 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090608

No coin nor oath required. For personal study only.

✦ Synopsis

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 JASONZ, we performed CAS-SCF calculations on a Fe-porphine complex with 232 CGTFs (contracted Gaussian-type functions). Our algorithms and timing data of the above calculations are reported.

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