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老师好，请问我在使用kistheip进行TST计算时出现了如图所示的报错，打开kinp文件后发现首行是*MASS (in amu)，需要怎么改为POINT?
过度态的kinp文件如下
*MASS (in amu)
149.99042
*END
*NUMBER OF SYMMETRY
1
*END
*FREQUENCIES (in cm-1)
40.8960
129.4128
170.0448
249.8213
256.6392
366.6200
374.6557
473.8974
518.9639
585.4855
611.5929
668.8653
688.5577
788.8578
1068.4089
1223.4276
1257.7822
1264.0046
1383.6068
1443.2613
1890.2514
*END
*ELECTRONIC DEGENERACY
1
*END
*MOMENT OF INERTIA (in Amu.bohr**2)
703.5699047192402
1427.6886591198618
1817.7014452983951
*END
*LINEAR
not linear
*END
*POTENTIAL ENERGY (in hartree)
-713.3162612
*END
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发表于 Post on 2024-2-23 21:46:08
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