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shuligaoshou铜虫 (正式写手)
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[求助]
Final frequency 有何意义？
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cell contents ------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx x element atom fractional coordinates of atoms x x number u v w x x----------------------------------------------------------x x h 1 -0.321585 0.063229 0.000000 x x c 1 -0.213472 0.063747 0.000000 x x n 1 -0.096469 0.064571 -0.000000 x xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx bfgs: final enthalpy = -4.40215715e+002 ev bfgs: final <frequency> = 2468.52863 cm-1 大佬们。。。。判断哪个收敛结构更稳定，是看“final enthalpy”吧？需要看“final <frequency>”么？或者说final <frequency>有何意义？ |
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