TY - JOUR
T1 - Towards Numerical Solutions of the Schrödinger Equation for Diatomic Molecules
AU - Adamowicz, Ludwik
AU - Bartlett, Rodney J.
AU - McCullough, Edward A.
PY - 1985
Y1 - 1985
N2 - Many-body perturbation and coupled-cluster methods using numerical Hartree-Fock and correlating orbitals are applied to diatomic molecules for the first time. For LiH, the correlation energy is within 0.001 a.u. of the nonrelativistic correlation energy limit, which provides an energy of -8.069 a.u. compared to the exact result of -8.070. These results suggest that highly accurate results for diatomic molecules may be obtained by the proposed approach.
AB - Many-body perturbation and coupled-cluster methods using numerical Hartree-Fock and correlating orbitals are applied to diatomic molecules for the first time. For LiH, the correlation energy is within 0.001 a.u. of the nonrelativistic correlation energy limit, which provides an energy of -8.069 a.u. compared to the exact result of -8.070. These results suggest that highly accurate results for diatomic molecules may be obtained by the proposed approach.
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U2 - 10.1103/PhysRevLett.54.426
DO - 10.1103/PhysRevLett.54.426
M3 - Article
AN - SCOPUS:3743069030
SN - 0031-9007
VL - 54
SP - 426
EP - 429
JO - Physical review letters
JF - Physical review letters
IS - 5
ER -