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...
متن کاملModeling of molecular atomization energies using machine learning
Atomization energies are an important measure of chemical stability. Machine learning is used to model atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only [1]. Our scheme maps the problem of solving the molecular time-independent Schrödinger equation onto a non-linear statistical regression problem. Kernel ridge regression [2] models ar...
متن کاملFunctional dependence of core-excitation energies.
We examine in depth the functional dependence of computed core-electron binding and excitation energies based on a total-energy difference approach within Kohn-Sham density functional theory. Twenty-seven functional combinations were studied using a database of reliable experimental data on 18 molecules. The computed core-electron binding energies are largely dependent on the choice of exchange...
متن کاملRe-examination of atomization energies for the Gaussian-2 set of molecules
Atomization energies were computed for 73 molecules, many of them chosen from the GAUSSIAN-2 and G2/97 test sets. A composite theoretical approach was adopted which incorporated estimated complete basis set binding energies based on frozen core coupled cluster theory with a quasiperturbative treatment of triple excitations and three corrections: ~1! a coupled cluster core/ valence correction; ~...
متن کاملBasis set convergence of post-CCSD contributions to molecular atomization energies.
Basis set convergence of correlation effects on molecular atomization energies beyond the coupled cluster with singles and doubles (CCSD) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected triple excitations, (T), converge more rapidly than L(-3) (where L is the highest angular momentum represented in the basis set), while higher-order connected tr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
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>3.3.co;2-u