Hartree-Fock theory for negative ions

✍ Scribed by Reinhart Ahlrichs

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 480 KB
• Volume: 34
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(75)85564-3

✦ Synopsis

It is shawn that HF computations which yield ei > 0 for an occupied hICl do not minimize the HF energy. Ifei > 0, which frequently occurs in the RHF treatment of negative ions, ome can reduce c; to zero and simultaneously lower ~'FIF by an appropriate admixture of a continuum func!ion to the correspo!lding MC +T~. iVe propose 3 modification of the IJF'God- el that t&es these facts into account. ApFiknrions to rhe systems 02-, i?, C -, S'-, Oi-, Cz-are reported and discussed.