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victoria7850

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专业: 电化学

[交流] 【求助】优化过程中结构中的两个原子为什么越跑越近，直至相接已有11人参与

RT。
大分子结构，优化过程中，O和H越跑越近，直至相接。这样对整个结构有没有什么影响？

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1楼 2010-05-23 14:48:40

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victoria7850

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引用回帖:

Originally posted by zhangmt at 2010-05-24 12:22:07:
第一、初始构型错误；
第二、基组指定错误。
你给的信息完全不够进行判断的，这么遮遮掩掩的，让大家来猜。
都这么多天了，如果真的想问，贴你的输入输出文件。

没有遮掩，以为这种是常见错误，大家完全可以不看作业就解决的。问题如下：

Symmetry turned off by external request.
Stoichiometry C12H23Cl3CrN2O6
Framework group  C1[X(C12H23Cl3CrN2O6)]
Deg. of freedom 135
Full point group                C1
Rotational constants (GHZ):    0.3354467    0.1012775    0.0950500
Basis read from rwf:  (5D, 7F)
Warning:  center  25 has no basis functions!
Warning:  center  35 has no basis functions!
Warning:  center  37 has no basis functions!
Warning:  center  39 has no basis functions!
Warning:  center  41 has no basis functions!
Warning:  center  46 has no basis functions! Pseudo-potential data read from rwf file.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
478 basis functions, 853 primitive gaussians, 497 cartesian basis functions
111 alpha electrons    111 beta electrons
   nuclear repulsion energy    3210.4770422372 Hartrees.

Warning!  O  atom 25 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  O  atom 35 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  O  atom 37 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  O  atom 39 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  O  atom 41 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!
Warning!  O  atom 46 has  8 valence electrons but only 0 basis functions.
This is less than a minimal basis set!