Abstract
Explicitly correlated all-particle Gaussian functions with shifted centers (ECGs) are implemented within the earlier proposed effective variational non-Born-Oppenheimer method for calculating bound states of molecular systems in magnetic field (Adamowicz et al., 2015). The Hamiltonian used in the calculations is obtained by subtracting the operator representing the kinetic energy of the center-of-mass motion from the total laboratory-frame Hamiltonian. Test ECG calculations are performed for the HD molecule.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 87-90 |
| Number of pages | 4 |
| Journal | Chemical Physics Letters |
| Volume | 682 |
| DOIs | |
| State | Published - 2017 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Adamowicz, L., Stanke, M., Tellgren, E., & Helgaker, T. (2017). Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field. Chemical Physics Letters, 682, 87-90. https://doi.org/10.1016/j.cplett.2017.06.016