Distributed Gaussian orbitals for molecular calculations: application to simple systems
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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… read more here.
Keywords: gaussian orbitals; calculations application; molecular calculations; distributed gaussian ... See more keywords