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liujodan木虫 (正式写手)
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【求助】求助freq出错
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请问高手，我的模型结构已经优化好了，但为什么做FREQ的时候，出错了呢？ 出错的提示是： AX will form 32 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 59 vectors were produced by pass 4. 57 vectors were produced by pass 5. 32 vectors were produced by pass 6. 4 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-12 Conv= 1.00D-12. Inv2: IOpt= 1 Iter= 2 AM= 4.56D-25 Conv= 1.00D-12. Inverted reduced A of dimension 398 with in-core refinement. 就这样，高斯就停了，请问高手这是什么意思？ |
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2楼2010-01-21 12:56:19