标题: kistheIP的TST时KINP文件中的MASS (in amu)怎么改为POINT [打印本页] 作者Author: yuzao 时间: 2024-2-23 21:46 标题: kistheIP的TST时KINP文件中的MASS (in amu)怎么改为POINT 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? (, 下载次数 Times of downloads: 14)
上传 Uploaded
点击下载Click to download
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