Coupling-constant dependence of atomization energies
نویسندگان
چکیده
منابع مشابه
Coupling-Constant Dependence of Atomization Energies
Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1997
ISSN: 0020-7608,1097-461X
DOI: 10.1002/(sici)1097-461x(1997)64:3<285::aid-qua2>3.0.co;2-s