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Published in 2019 at "Molecular Physics"
DOI: 10.1080/00268976.2019.1615646
Abstract: ABSTRACT In this article, the possible use of sets of basis functions alternative with respect to the usual atom-centred orbitals sets is considered. The orbitals describing the inner part of the wavefunction (i.e. the region…
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Keywords:
gaussian orbitals;
calculations application;
molecular calculations;
distributed gaussian ... See more keywords