Departamento de Física, Campus de Rabanales Edif. C2, Universidad de Córdoba, Córdoba, Spain.
J Chem Phys. 2011 Apr 7;134(13):134102. doi: 10.1063/1.3574346.
Different computational methods are employed to calculate excitation energies of the carbon atom. Explicitly correlated wave functions have been obtained in a Variational Monte Carlo calculation. Fixed node Diffusion Monte Carlo calculations for the lowest energy excited states of a given symmetry are reported. A systematic and quantitative analysis of the performance of the different schemes in the calculation of the excitation energy of up to 27 excited states of the carbon atom is carried out. The quality of the different methods have been studied in terms of the deviation with respect to the experimental excitation energies. A good agreement with the experimental values has been reached.
不同的计算方法被用于计算碳原子的激发能。在变分蒙特卡罗计算中得到了显式相关的波函数。报道了给定对称性的最低能量激发态的固定节点扩散蒙特卡罗计算。对不同方案在计算多达 27 个碳原子激发态激发能方面的性能进行了系统和定量的分析。不同方法的质量已经通过与实验激发能的偏差来研究。已经达到了与实验值的良好一致性。
