如何在Gaussian连续计算的第二步取消之前的Modredundant限制 - 计算化学公社

<div> ----------------------------</div><div> ! Initial Parameters !</div><div> ! (Angstroms and Degrees) !</div><div> -------------------------- --------------------------</div><div> ! Name Definition Value Derivative Info. !</div><div> --------------------------------------------------------------------------------</div><div> ! R1 R(1,2) 1.4726 calculate D2E/DX2 analytically !</div><div> ! R2 R(1,8) 1.5501 calculate D2E/DX2 analytically !</div><div> ! R3 R(1,23) 1.0977 calculate D2E/DX2 analytically !</div><div> ! R4 R(1,24) 1.0966 calculate D2E/DX2 analytically !</div><div> ! R5 R(2,3) 1.2472 calculate D2E/DX2 analytically !</div><div><font color="#ff0000"> ! R6 R(2,14) 2.2 frozen, calculate D2E/DX2 analyt!</font></div><div> ! R7 R(3,4) 1.4684 calculate D2E/DX2 analytically !</div>

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Checkpoint may be combined with the ModRedundant option if you want to retrieve and alter the molecule specification in a checkpoint file using redundant internal coordinate-style modifications.