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[交流]
【求助】请教一个Gaussian freq计算报错的问题。
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计算一些很简单的有机分子的频率分析的时候 部分分子的结果会出现以下报错信息 AX will form 81 AO Fock derivatives at one time. 162 vectors were produced by pass 1. 162 vectors were produced by pass 2. 159 vectors were produced by pass 3. 159 vectors were produced by pass 4. 159 vectors were produced by pass 5. 155 vectors were produced by pass 6. 57 vectors were produced by pass 7. 28 vectors were produced by pass 8. 10 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 2.36D-13 Conv= 1.00D-12. Inverted reduced A of dimension 1217 with in-core refinement. 请教大家 应该怎么办呀？ 谢谢了 |
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