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- EDIFFs. LCHIMAG = .TRUE. # to switch on linear response for chemical shifts DQ = 0.001 # often the default is sufficient ICHIBARE = 1 # often the default...4 KB (456 words) - 13:16, 14 November 2019
- EDIFFs. LCHIMAG = .TRUE. # to switch on linear response for chemical shifts DQ = 0.001 # often the default is sufficient ICHIBARE = 1 # often the default...4 KB (535 words) - 13:15, 14 November 2019