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lifei_dut金虫 (小有名气)
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[交流]
【求助】高斯计算1508出错
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想研究两个化合物之间的相互作用，将两个化合物的结构放在一起优化，结果出现如下错误， 不知是何原因，大家帮忙看看？ Search did not lower the energy significantly. No lower point found -- try reversing direction. LinEq1: Iter= 0 NonCon= 1 RMS=4.24D-09 Max=3.81D-08 LinEq1: Iter= 1 NonCon= 1 RMS=3.08D-09 Max=9.54D-08 LinEq1: Iter= 2 NonCon= 1 RMS=1.23D-09 Max=5.04D-08 LinEq1: Iter= 3 NonCon= 1 RMS=7.73D-10 Max=2.30D-08 LinEq1: Iter= 4 NonCon= 1 RMS=4.77D-10 Max=1.87D-08 LinEq1: Iter= 5 NonCon= 1 RMS=2.45D-10 Max=7.57D-09 LinEq1: Iter= 6 NonCon= 0 RMS=1.48D-10 Max=3.84D-09 Linear equations converged to 6.204D-10 6.204D-09 after 6 iterations. Search did not lower the energy significantly. No lower point found -- try reversing direction. Search did not lower the energy significantly. No lower point found -- switch to scaled steepest descent. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.000 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.025 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.050 failed. Search did not lower the energy significantly. Scaled steepest descent with Shift=0.075 failed. Search did not lower the energy significantly. No lower point found -- switch to steepest descent. Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in g:\gaussian\l508.exe at Sat Nov 21 10:17:48 2009. Job cpu time: 0 days 2 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 2 Scr= 1 |
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