The Lithium–Thiophene Riddle Revisited
نویسندگان
چکیده
منابع مشابه
The lithium-thiophene riddle revisited.
A recent study of the interaction of a lithium atom with the thiophene molecule found a large disagreement between high-level coupled cluster (CCSD(T)/AVTZ) and quantum Monte Carlo (fixed-node diffusion Monte Carlo, or FNDMC) calculations. We address this "lithium-thiophene riddle" by analyzing the influence of crucial FNDMC simulation parameters, namely, the one-electron models, basis sets, an...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2011
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp204132g