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凯算计算 › 电池相关理论 ›电子尺度模拟

CASTEP

• Job Control 06-19
• Stress 06-19
• Solvation energy 06-19
• Population analysis 06-19
• Polarization 06-19
• Polarizability, IR and Raman spectra 06-19
• Phonon Properties Setup 06-19
• Phonons 06-19
• NMR 06-19
• Electronic excitations 06-19

DMOL3

• Job Control 06-19
• Population 06-19
• Orbitals 06-19
• Optics 06-19
• Fukui function 06-19
• Frequency 06-19
• Electrostatics 06-19
• Electron density 06-19
• Density of states 06-19
• Band structure 06-19

ORCA

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