这是本文档旧的修订版!
1,优化分子结构
2,导入优化好的坐标到ADFinput中:
打开优化任务的movie(在ADFjobs中选中该任务之后,点击SCM LOGO > movie;或在该优化任务的任何一个窗口点击SCM-movie),将最后一帧的收敛结构导出,可以用如下几种方式:
在movie窗口,点击file > save geometry,则将该结构保存为xyz坐标格式,在计算频率的ADFinput窗口导入坐标,并设置参数如下图
或在movie窗口,点击file > Update Geometry In Input,则将该帧坐标更新到ADFinput窗口中,将该窗口参数更改为频率计算的参数(如上图),然后另存为频率计算的任务名字。
3,保存、运行
4,结果查看
在该任何相关的任何窗口,或在ADFjobs中选中该任务之后,点击ADF LOGO > Spectra,即显示振动频率:
如果有虚频,则虚频的峰为负数,并且峰朝上,此例中没有虚频,正常的振动峰朝下。点击峰的位置,或者下方列表中计算得到的三个峰的三行,则显示该峰对应的振动模式的振动动画。
点击ADF LOGO > Output > Other Properties > Zero-Point Energy可以看到零点能。
在ADF logo > Output >Other properties > Intensities Collected,可以看到文本形式的输出内容,包括强度和热力学信息:
List of All Frequencies: Intensities =========== Frequency Dipole Strength Absorption Intensity (degeneracy not counted) cm-1 1e-40 esu2 cm2 km/mole ---------- ---------- ---------- 1477.873127 246.870556 91.450170 3807.801217 6.023038 5.748677 3958.433112 111.790825 110.919407 Statistical Thermal Analysis *** ideal gas assumed *** Pressure: 1.000000 atm. Temperature: 298.150000 K Moments of Inertia (and direction vectors) ========================================== 1.9638 4.4225 6.3862 ------------------------------------------------ 1.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 The rotational contribution to the molecular entropy includes a term, dependent on the symmetry number sigma. The results reported below were computed using sigma = 2, determined from the point group symmetry of the input geometry (C(2V)). If this is not the correct symmetry, please contact SCM to report a bug. Contributions from frequencies below 20 1/cm are not included in the vibrational sums. Their contributions, if any, are reported separately. Temp Transl Rotat Vibrat Total ---- ------ ----- ------ ----- 298.15 Entropy (cal/mole-K): 34.608 10.415 0.013 45.037 Internal Energy (Kcal/mole): 0.889 0.889 13.218 14.996 Constant Volume Heat Capacity (cal/mole-K): 2.981 2.981 0.081 6.043 Summary of energy terms hartree eV kcal/mol kJ/mol -------------------- ----------- ---------- ----------- Bond Energy: -0.513171971770898 -13.9641 -322.02 -1347.33 Internal Energy: 0.023897571375166 0.6503 15.00 62.74 pV/n = RT: 0.000944186013486 0.0257 0.59 2.48 Enthalpy H: -0.488330214382246 -13.2881 -306.43 -1282.11 -T*S: -0.021398412274880 -0.5823 -13.43 -56.18 Gibbs free energy: -0.509728626657127 -13.8704 -319.86 -1338.29
其中,