Bond Orbitals and Bond Energy in Elementary Phosphorus
نویسندگان
چکیده
منابع مشابه
Localized correlation treatment using natural bond orbitals
We present studies using natural bond orbitals (NBOs) as a starting point for a localized electron correlation treatment, as these kind of localized orbitals lead to CCSD results which show significant transferability and exponential decay patterns in the T̂2 amplitudes. The NBO CCSD approach combines the advantages of both the HF CCSD formulation (less amplitudes, orthogonal orbitals) and the A...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1952
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1700191