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  • Bandgap of Si using different DFT+HF methods
    the B3LYP hybrid functional #LHFCALC = .TRUE. ; GGA = B3 ; AEXX = 0.2 ; AGGAX = 0.72 #AGGAC = 0.81 ; ALDAC = 0.19 #ALGO = D ; TIME = 0.4 ## Selects the...
    2 KB (346 words) - 09:24, 6 April 2022
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