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出现这个报错该怎么处理啊
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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 *#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*# ERROR DETECTED ************** NON-ZERO P-SPACE GRADIENT *#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*#*# |
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2楼2018-06-17 10:19:30
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