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- SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller EDIFFs. LCHIMAG = .TRUE. # to switch on linear response for chemical shifts DQ = 0.001 #...4 KB (456 words) - 13:16, 14 November 2019
- SIGMA sufficiently small EDIFF = 1E-9 # you'd need much smaller EDIFFs. LCHIMAG = .TRUE. # to switch on linear response for chemical shifts DQ = 0.001 #...4 KB (535 words) - 13:15, 14 November 2019