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涵源亦可銀蟲 (小有名氣)
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[求助]
gaussian計(jì)算出現(xiàn) l101錯(cuò)誤,求高手指點(diǎn) 已有1人參與
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%chk=F:\Gaussian\Different basis set training\2.chk # opt=qst2 freq b3lyp/6-31g geom=connectivity Title Card Required 0 1 Mg 0.00015100 -0.05983300 0.00005400 Cl 2.21836500 -0.57730200 -0.00001100 Cl -2.21806900 -0.57772700 -0.00001700 O -0.00056700 1.92823400 -0.00004600 H -0.81340600 2.46296100 0.00025300 H 0.81110700 2.46466500 -0.00005900 1 2 1.0 3 1.0 4 1.0 2 3 4 5 1.0 6 1.0 5 6 2 0 1 Mg 0.00000000 2.33687200 0.00000000 Cl 2.23421100 2.06776200 0.00000000 Cl -0.00708123 -1.75087019 0.27639517 O -1.71404800 2.61214500 0.00000000 H -1.31188676 -1.54306697 0.29297355 H -2.65958700 2.74119600 0.00000000 1 2 1.0 4 1.0 2 3 5 1.0 4 6 1.0 5 6 |
銀蟲 (小有名氣)
木蟲 (著名寫手)
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%chk=2.chk # opt=qst2 freq b3lyp/6-31g Title Card Required 0 1 Mg 0.00015100 -0.05983300 0.00005400 Cl 2.21836500 -0.57730200 -0.00001100 Cl -2.21806900 -0.57772700 -0.00001700 O -0.00056700 1.92823400 -0.00004600 H -0.81340600 2.46296100 0.00025300 H 0.81110700 2.46466500 -0.00005900 2 0 1 Mg 0.00000000 2.33687200 0.00000000 Cl 2.23421100 2.06776200 0.00000000 Cl -0.00708123 -1.75087019 0.27639517 O -1.71404800 2.61214500 0.00000000 H -1.31188676 -1.54306697 0.29297355 H -2.65958700 2.74119600 0.00000000 試試看? |
銀蟲 (小有名氣)
木蟲 (著名寫手)
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