Benchmark potential energy curve for collinear H3
نویسندگان
چکیده
A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schr\"odinger equation solved using explicitly correlated Gaussian (ECG) basis functions an optimized fragment initialization technique that significantly reduces computational cost. As a result, computed energies improve upon recent orbital-based and ECG computations. Starting from well-converged set, with estimated sub-parts-per-billion precision generated series of configurations efficient rescaling approach.
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2022
ISSN: ['0009-2614', '1873-4448']
DOI: https://doi.org/10.1016/j.cplett.2022.139734