程序一直算不完，持续有规律震荡怎么解决

作者 DEBUFFX: 来源: 小木虫 350 7 举报帖子

求问各位老师，我找一个过渡态的时候程序走了两天了也没有结束，如何解决呢？附图现在优化的结果。下面是我的输入指令：

%nprocshared=4
%chk=F:\keti\final\Z\C(Ca)\ts0.chk
# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d)

ts0

0 2
C                4.98358231 1.07006029 0.03340428
C                4.44157231 2.35095229 0.03340428
C                3.04148431 2.54894429 0.03340428
C                2.18953331 1.41279129 0.03340428
C                2.78956331 0.08387329 0.03340428
C                4.16905131 -0.07369071 0.03340428
C                0.76890831 1.66084129 0.03340428
C                -0.10275169 0.56677329 0.03340428
C                0.45866031 -0.70990671 0.03340428
C                1.84026131 -1.04238371 0.03340428
C                -1.50162969 0.65838229 0.03340428
C                -2.28893969 -0.53972771 0.03340428
C                -1.70426269 -1.86520671 0.03340428
C                -0.27106469 -1.84822271 0.03340428
C                2.45143631 3.86369529 0.03340428
C                0.19175031 2.96214029 0.03340428
C                -2.08048369 1.96612929 0.03340428
C                1.10051431 4.07398129 0.03340428
C                -1.22175569 3.07858529 0.03340428
C                -2.47329269 -3.05792171 0.03340428
C                -3.86723969 -2.86898471 0.03340428
C                -4.46877869 -1.60455071 0.03340428
C                -3.70567869 -0.42362071 0.03340428
C                -4.28321569 0.90125929 0.03340428
C                -3.52050669 2.03382329 0.03340428
H                6.07004831 0.96910429 0.03340428
H                5.09342531 3.22504129 0.03340428
H                0.70154131 5.08543029 0.03340428
H                -1.65822469 4.07560729 0.03340428
H                -3.99793969 3.01096629 0.03340428
H                -4.52888869 -3.73499671 0.03340428
H                -5.55492069 -1.52593671 0.03340428
H                -5.36797469 0.98149229 0.03340428
H                3.12656331 4.71691429 0.03340428
O                0.61280231 -2.90446671 0.03340428
N                2.02274431 -2.35299871 0.03340428
Ca             -0.72496869 -4.84690871 0.03340428
N                4.62557645 -2.87705076 0.17669579
O                4.96814192 -1.88085705 0.71436244

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