IOp(1/8)
L103, L109, L112: Maximum step size allowed during Opt.
0 DXMAXT = 0.1 Bohr or Radian (L103, Estm or UnitFC).
= 0.3 Bohr or Radian (L103, Read or CalcFC).
= 0.2 Bohr or Radian (L105).
= 0.3 Bohr or Radian (L113, L114).
N DXMAXT = 0.01 * N
看不懂的，求大侠点拨！
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