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Hartree-Fock calculations for the ground and first excited states of H2

机译：Hartree-Fock计算H2的地面和第一激发态

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Hartree-Fock calculation for ground and first excited state of H2

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Bowman, J. D., Jr.; Hirschfelder, J. O.; Wahl, A. C.;
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年度 1969
页码 1-39
总页数 39
原文格式 PDF
正文语种 eng
中图分类工业技术;
关键词
ATOMIC ENERGY LEVELS; HARTREE APPROXIMATION; HYDROGEN ATOMS; MOLECULAR STRUCTURE; EXCITATION; GROUND STATE; INTERMOLECULAR FORCES; MOLECULAR ORBITALS; QUANTUM MECHANICS;

机译：原子能级; HaRTREE近似;氢原子;分子结构;激发;基础状态;分子间力量;分子轨道;量子力学;

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2. EOMCC over excited state Hartree-Fock solutions (ESHF-EOMCC): An efficient approach for the entire ground state potential energy curves of higher-order bonds [J] . Y. Sajeev AIP Advances . 2015,第8期

机译：激发态Hartree-Fock解法（ESHF-EOMCC）上的EOMCC：一种高效方法，用于处理高阶键的整个基态势能曲线
3. A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states [J] . Yost S.R., Kowalczyk T., Van Voorhis T. The Journal of Chemical Physics . 2013,第17期

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4. Optimizing single Slater determinant for electronic Hamiltonian with Lagrange multipliers and Newton-Raphson methods as an alternative to ground state calculations via Hartree-Fock self consistent field [C] . Sandor Kristyan International Conference of Numerical Analysis and Applied Mathematics . 2019

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5. Real-space pseudopotential calculations of the ground-state and excited-state properties of molecules and clusters [D] . Lopez del Puerto, Marie 2008

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7. Ab initio calculation of the first-order interaction energy in excited dimers : The H2O-H2O and H2O-Ne dimers [O] . Hemert M.C. van, Avoird A. van der 1979

机译：从头算计算激发二聚体中的一阶相互作用能：H2O-H2O和H2O-Ne二聚体

Hartree-Fock calculations for the ground and first excited states of H2

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