论文信息 - Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH - 字舞流文

Two-dimensional fully numerical solutions of molecular Hartree-Fock equations: LiH and BH

Abstract A fully numerical Hartree-Fock approach is developed for diatomic molecules. The exchange potential is solved relaxing a local, Poisson-like equation. Improved Hartree-Fock limits are reported for LiH and BH.

Pekka Pyykkö | Leif Laaksonen | Dage Sundholm | P. Pyykkö | D. Sundholm | L. Laaksonen

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