Large basis sets and geometry optimizations in embedded cluster calculations
نویسندگان
چکیده
منابع مشابه
Gaussian basis sets foty use in correlated molecular calculations . IV .
An accurate description of the electrical properties of atoms and molecules is critical for quantitative predictions of the nonlinear properties of molecules and of long-range atomic and molecular interactions between both neutral and charged species. We report a systematic study of the basis sets required to obtain accurate correlated values for the static dipole (ar,), quadrupole ((Ye), and o...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 1995
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.560540110