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Time Depended Density Function Theory(TD-DFT) B3LYP and semi-empirical ZINDO method were employed to claculated electronic structure and spectrum properties of tectorigenin and tectoridin. 用含时密度泛函理论(TD-DFT)和半经验的ZINDO方法,对鸢尾苷元和鸢尾苷的电子光谱进行了研究,发现该物质主要吸收光谱源...
Based on Casida’s wave functions in LR-TDDFT, TDA, TDDFTB Breit-Pauli spin-orbit Hamiltonian with effective charge approximation Dependencies $ pip install cclib tabulate periodictable scipy Installation The main pysoc directory should be added to the PYTHONPATH: export PYTHONPATH="$PYTHONPATH:/...
Based on Casida’s wave functions in LR-TDDFT, TDA, TDDFTB Breit-Pauli spin-orbit Hamiltonian with effective charge approximation Dependencies $ pip install cclib tabulate periodictable scipy Installation The main pysoc directory should be added to the PYTHONPATH: export PYTHONPATH="$PYTHONPATH:/...
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