Adding configuration interaction to the time‐dependent Hartree grid approximation
نویسندگان
چکیده
منابع مشابه
Configuration interaction singles based on the real-space numerical grid method: Kohn-Sham versus Hartree-Fock orbitals.
We developed a program code of configuration interaction singles (CIS) based on a numerical grid method. We used Kohn-Sham (KS) as well as Hartree-Fock (HF) orbitals as a reference configuration and Lagrange-sinc functions as a basis set. Our calculations show that KS-CIS is more cost-effective and more accurate than HF-CIS. The former is due to the fact that the non-local HF exchange potential...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1990
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.458664