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[求助]
DIMER计算过渡态不收敛
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请问下各位老师，使用DIMER方法计算过渡态发现不收敛，之前用CL-NEB进行过计算是收敛的。有什么办法可以解决吗。 这是DIMCAR Step Force Torque Energy Curvature Angle 1 0.05495 4.30704 -242.71845 -0.05476 14.45845 1 0.05495 5.10473 -242.71845 0.47393 9.37700 1 0.05495 2.84423 -242.71845 -0.38317 8.57867 1 0.05495 3.92778 -242.71845 -0.23363 14.50821 1 0.05495 4.18419 -242.71845 -0.32989 14.50717 1 0.05495 3.99605 -242.71845 -0.51007 15.75826 1 0.05495 4.72609 -242.71845 -0.65781 15.82688 1 0.05495 4.46858 -242.71845 -1.07019 13.93441 1 0.05495 3.92453 -242.71845 -1.21093 12.58067 1 0.05495 3.21794 -242.71845 -1.60503 8.32319 2 0.05102 4.36537 -242.71854 -1.02708 11.56266 2 0.05102 5.16830 -242.71854 -1.07041 12.87411 2 0.05102 4.78400 -242.71854 -1.14484 7.88905 2 0.05102 4.92546 -242.71854 -1.03381 6.45873 2 0.05102 5.08156 -242.71854 -0.89390 8.26185 2 0.05102 4.46747 -242.71854 -1.09772 6.06845 2 0.05102 3.60024 -242.71854 -1.36295 5.47838 2 0.05102 3.28798 -242.71854 -1.48405 5.46714 2 0.05102 3.35067 -242.71854 -1.60201 7.07189 2 0.05102 3.42452 -242.71854 -1.81804 7.76488 3 0.05159 5.64462 -242.71861 -0.36262 12.05881 3 0.05159 4.60952 -242.71861 -0.58603 11.95875 3 0.05159 5.68314 -242.71861 -0.56289 4.43614 3 0.05159 5.61829 -242.71861 -0.46353 4.31606 3 0.05159 5.30574 -242.71861 -0.48150 3.62016 3 0.05159 5.66401 -242.71861 -0.43319 0.89803 3 0.05159 5.68880 -242.71861 -0.43255 1.01982 3 0.05159 5.62664 -242.71861 -0.12714 0.71893 3 0.05159 5.57724 -242.71861 -0.18437 0.20305 3 0.05159 5.56807 -242.71861 -0.18428 0.20421 4 0.03376 6.62146 -242.71866 0.61661 0.90185 4 0.03376 6.61795 -242.71866 0.61751 0.41978 4 0.03376 6.60820 -242.71866 0.61886 0.17588 4 0.03376 6.59241 -242.71866 0.62932 -0.01274 4 0.03376 6.59264 -242.71866 0.62934 -0.00280 4 0.03376 6.59269 -242.71866 0.62932 -0.00050 4 0.03376 6.59270 -242.71866 0.62931 0.00005 4 0.03376 6.59269 -242.71866 0.62931 0.00011 4 0.03376 6.59269 -242.71866 0.62931 0.00008 4 0.03376 6.59269 -242.71866 0.62931 0.00005 5 1.26711 6.04536 -242.67147 2.99653 0.31485 5 1.26711 6.05487 -242.67147 2.99125 0.47936 5 1.26711 6.04480 -242.67147 2.99465 0.11510 5 1.26711 6.04255 -242.67147 2.99582 0.02895 5 1.26711 6.04201 -242.67147 2.99612 0.00717 5 1.26711 6.04188 -242.67147 2.99620 0.00176 5 1.26711 6.04185 -242.67147 2.99622 0.00042 5 1.26711 6.04184 -242.67147 2.99622 0.00010 5 1.26711 6.04184 -242.67147 2.99622 0.00002 5 1.26711 6.04184 -242.67147 2.99623 0.00000 6 2.42486 6.77587 -242.53977 2.30672 1.34993 6 2.42486 6.75370 -242.53977 2.25585 0.11406 6 2.42486 6.75238 -242.53977 2.25788 0.03848 6 2.42486 6.75198 -242.53977 2.25843 0.01109 6 2.42486 6.75187 -242.53977 2.25859 0.00323 6 2.42486 6.75184 -242.53977 2.25864 0.00094 6 2.42486 6.75183 -242.53977 2.25866 0.00027 6 2.42486 6.75183 -242.53977 2.25866 0.00007 6 2.42486 6.75182 -242.53977 2.25866 0.00002 6 2.42486 6.75182 -242.53977 2.25866 0.00000 7 3.62620 7.44144 -242.32035 2.72579 -7.36930 7 3.62620 7.45612 -242.32035 2.61547 1.48637 |
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