A comparison of different DODS methods when the number of electrons increases

✍ Scribed by I. Mayer; M. Kertész

• Publisher: John Wiley and Sons
• Year: 1976
• Tongue: English
• Weight: 269 KB
• Volume: 10
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560100606

✦ Synopsis

Abstract

We have performed RHF, UHF, UHF with subsequent spin projection, and EHF calculations for the π‐electrons of some polyene chains of different lengths in order to investigate the relations among these methods when the number of electrons increases. Special attention is paid to the importance of spin projection for different energetic quantities.