Ground State Optimisation Methods (Section 4.4)
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https://data.hpc.imperial.ac.uk/resolve/?doi=8347
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资源简介：
The ground and excited state log files for section 4.4. Contains DFT (wB97XD) and MP2 ground state optimisations for H+acridine, naphthalene, anthracene, tetracene, pentacene, hexacene, and heptacene, and wB97XD TD-DFT energy calculations for H+acridine from both ground states.
提供机构：
Imperial College London
创建时间：
2021-06-27
