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Computational Study of the Rovibrational Spectra of CH2D+ and CHD2+
In this paper, we present rovibrational energy levels of CH2D+ and CHD2+. They are computed with a large basis and the Lanczos algorithm. CH2D+ and CHD2+ are believed to play an important role in interstellar space, but ...
Machine learning optimization of the collocation point set for solving the electronic Schrödinger equation
The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points ...