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高斯计算找过渡态
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用高斯计算找过渡态时计算没算完，输出文件最后写道： Raff turned off since only 63.54% of shell-pairs survive. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. Defaulting to unpruned grid for atomic number 78. There are 159 degrees of freedom in the 1st order CPHF. 156 vectors were produced by pass 0. AX will form 156 AO Fock derivatives at one time. 156 vectors were produced by pass 1. 156 vectors were produced by pass 2. 请问错在哪里，应该怎么改，谢谢 |
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2楼2009-05-05 20:08:26
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