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小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Molpro/Molcas » 【求助】请教molpro计算过程中的问题
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hongsheng419521

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[交流] 【求助】请教molpro计算过程中的问题

计算出现下面的问题，但是有最后的计算结果
我怀疑是活化空间选取的有问题，但是不知道是怎么会出现这样的问题，计算的结果是不是就是错误的，请高手指导一下

Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
*** IN SYMMETRY 1 ORBITAL  1 SYMMETRY CONTAMINATION OF 0.930D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  2 SYMMETRY CONTAMINATION OF 0.351D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  3 SYMMETRY CONTAMINATION OF 0.142D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  4 SYMMETRY CONTAMINATION OF 0.127D-01 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  5 SYMMETRY CONTAMINATION OF 0.325D-02 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  6 SYMMETRY CONTAMINATION OF 0.356D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  7 SYMMETRY CONTAMINATION OF 0.404D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  8 SYMMETRY CONTAMINATION OF 0.556D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL  9 SYMMETRY CONTAMINATION OF 0.121D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 10 SYMMETRY CONTAMINATION OF 0.390D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 11 SYMMETRY CONTAMINATION OF 0.526D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 12 SYMMETRY CONTAMINATION OF 0.273D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 13 SYMMETRY CONTAMINATION OF 0.401D-03 HAS BEEN REMOVED
*** IN SYMMETRY 1 ORBITAL 14 SYMMETRY CONTAMINATION OF 0.141D-03 HAS BEEN REMOVED
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