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新虫 (小有名气)

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金币: 1799
帖子: 167
在线: 47小时
虫号: 2736957
注册: 2013-10-19

[交流] 出现这个报错该怎么处理啊

已经设置pspace,1;了  还出现下面的报错求大神们帮帮忙看怎么解决啊

NON-ZERO P-SPACE GRADIENT. LARGEST VALUE: 0.13D+02
Probably the p-space is not closed under symmetry operations. This can happen if
the initial orbitals are not symmetry adapted or if there is root-flipping between states of
different symmetry. Try different p-space threshold, or select p-space configurations manually.
The check can be bypassed by setting thresh,pspace=thr to a larger value.
Non-zero p-space gradient elements smaller than thr are ignored.

P-space vectors:
2200aaa00a       -0.004146
220a0aa0aa       0.000160
2a0aa2000a       -0.000038
2a0aa200aa       -0.000193
2b0aaa00aa       0.000861
2a0baa00aa       0.000586
2a0aba00aa       -0.000120
220aaa000a       -0.000156
2002aaa00a       0.015722
200a2aa0aa       0.000561
220aaa00aa       -0.000081
2a02aaa00a       0.002384
2200aa0a0a       -0.000003
20aaa2000a       -0.002051
20aaa200aa       -0.000043
20baaa00aa       -0.001090
20abaa00aa       0.001020
20aaba00aa       0.000101
220a0a0aaa       0.000000
2abaaa000a       -0.000040
2baaaa000a       0.001296
2aa20a000a       0.000091
2aa2a0000a       0.001899
2aa2aa000a       0.000473
2abaaa00aa       0.000034
2baaaa00aa       0.000000
2aabaa00aa       0.000236
2aaa2000aa       0.000017
2aaa2a000a       -0.000184
2a020aaa0a       -0.000001
2a002aaa0a       0.000001
2a002aa00a       -0.000289
2a020aa0aa       -0.000290
2aaa0200aa       0.000086
2aaa02a00a       0.000134
2aba0aa0aa       0.000019
2baa0aa0aa       0.000029
2aab0aa0aa       -0.000057
2aa0a2000a       0.000099
2aa0a2a00a       -0.000211
2ab0aaa00a       -0.000837
2ba0aaa00a       -0.000500
2aa0baa00a       -0.000026
2a0aab00aa       -0.342693
2a0aaab00a       -0.053338
2a0aaba00a       -0.851456
2b00aaa0aa       0.255690
2a0aaab0aa       0.034753
2a0aaba0aa       0.011643
2b0a0aa0aa       0.035747
2a0aaaa0ba       -0.147478
2a0b0aa0aa       0.035015
2a0abaa0aa       0.000916
2a0baaa00a       -0.077886
2b0aaa00aa       -0.442398
2b0aa0a0aa       -0.003966
2a0baa00aa       -0.011506
2a0ba0a0aa       0.572007
2b0aaaa00a       -0.693509
2a0aba00aa       0.019635
2a0ab0a0aa       0.043684
2b0aaaa0aa       -0.024942
2a0abaa00a       -0.027342
2a0baaa0aa       0.219215
200a2a00aa       0.000036

P-space residuals:
2200aaa00a       0.000000
220a0aa0aa       0.000000
2a0aa2000a       -0.000219
2a0aa200aa       0.000219
2b0aaa00aa       0.000219
2a0baa00aa       -0.000219
2a0aba00aa       0.000219
220aaa000a       0.000000
2002aaa00a       0.000000
200a2aa0aa       0.000000
220aaa00aa       0.000000
2a02aaa00a       0.000000
2200aa0a0a       0.000000
20aaa2000a       -0.000021
20aaa200aa       0.000021
20baaa00aa       0.000021
20abaa00aa       -0.000021
20aaba00aa       0.000021
220a0a0aaa       0.000000
2abaaa000a       -0.000023
2baaaa000a       0.000023
2aa20a000a       0.000023
2aa2a0000a       -0.000023
2aa2aa000a       0.000023
2abaaa00aa       0.000324
2baaaa00aa       -0.000324
2aabaa00aa       -0.000324
2aaa2000aa       0.000324
2aaa2a000a       -0.000324
2a020aaa0a       0.000000
2a002aaa0a       0.000000
2a002aa00a       0.000000
2a020aa0aa       0.000000
2aaa0200aa       0.000098
2aaa02a00a       -0.000098
2aba0aa0aa       0.000098
2baa0aa0aa       -0.000098
2aab0aa0aa       -0.000098
2aa0a2000a       -0.000007
2aa0a2a00a       0.000007
2ab0aaa00a       -0.000007
2ba0aaa00a       0.000007
2aa0baa00a       0.000007
2a0aab00aa       -5.056360
2a0aaab00a       -0.762243
2a0aaba00a       -12.724467
2b00aaa0aa       3.918685
2a0aaab0aa       0.489613
2a0aaba0aa       0.156171
2b0a0aa0aa       0.528898
2a0aaaa0ba       -2.240111
2a0b0aa0aa       0.503094
2a0abaa0aa       0.017408
2a0baaa00a       -1.131805
2b0aaa00aa       -6.452952
2b0aa0a0aa       -0.036306
2a0baa00aa       -0.150713
2a0ba0a0aa       8.610811
2b0aaaa00a       -10.331475
2a0aba00aa       0.272335
2a0ab0a0aa       0.645858
2b0aaaa0aa       -0.377354
2a0abaa00a       -0.411865
2a0baaa0aa       3.268791
200a2a00aa       0.000000

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                                                ERROR DETECTED
                                                **************

   NON-ZERO P-SPACE GRADIENT

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