TY - JOUR
T1 - Explicitly-correlated non-born-oppenheimer calculations of the HD molecule in a strong magnetic field
AU - Adamowicz, Ludwik
AU - Stanke, Monika
AU - Tellgren, Erik
AU - Helgaker, Trygve
N1 - Funding Information:
This work was supported by the Norwegian Research Council through the CoE Centre for Theoretical and Computational Chemistry (CTCC) Grant Nos. 179568/V30 and the 171185/V30 and through the European Research Council under the European Union Seventh Framework Program through the Advanced Grant ABACUS, ERC Grant Agreement No. 267683. This work was also supported in part by the Polish National Science Centre, Grant No. DEC-2013/10/E/ST4/00033, and by the National Science Foundation, Grant No. IIA-1444127. LA thanks CTCC for supporting his visits to Oslo.
Publisher Copyright:
© 2017 Elsevier B.V.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2017.06.016
DO - 10.1016/j.cplett.2017.06.016
M3 - Article
AN - SCOPUS:85020439664
VL - 682
SP - 87
EP - 90
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -