Ab initio program for treatment of related molecules. II. Integral transformation in extended systems

✍ Scribed by C. Kozmutza

• Publisher: John Wiley and Sons
• Year: 1987
• Tongue: English
• Weight: 921 KB
• Volume: 8
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540080815

✦ Synopsis

An integral transformation procedure is reported as a part of an ab initio program (named SYCETY) developed recently for spatially extended molecules. It is shown that all advantages of the program SYCETY can be kept. The procedure is especially suitable to transform the integrals to a localized basis set. By using the MBPT with localized basis the most important part of the correlation can be calculated even for large (spatially extended) systems.