TY - JOUR
T1 - Convergence of variational calculations of the ground-state energy of HF dimer
AU - Volobuev, Yuri
AU - Necoechea, William C.
AU - Truhlar, Donald G.
N1 - Funding Information:
This work was supported in part by the National Science Foundation.
Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2000/11/10
Y1 - 2000/11/10
N2 - We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.
AB - We report large-scale quantum mechanical calculations for the ground-state energy E0 of the HF dimer on the SQSBDE potential energy surface of Quack and Suhm to compare with the recent calculations of Mladenovic and Lewerenz, who recently reported significantly lower energies than all previously published results. We confirm their results within 0.01cm-1 with bases of 21824-29541 functions built on asymptotic HF monomer vibrational eigenfunctions.
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U2 - 10.1016/S0009-2614(00)01041-1
DO - 10.1016/S0009-2614(00)01041-1
M3 - Article
AN - SCOPUS:0006945140
VL - 330
SP - 471
EP - 474
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 3-4
ER -