24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

minmin_0082003

金虫 (正式写手)

莫愁莫愁

1ST强帖: 1
应助: 2 (幼儿园)
贵宾: 0.08
金币: 921.3
散金: 149
帖子: 910
在线: 218.4小时
虫号: 366989
注册: 2007-05-10
性别: MM
专业: 凝聚态物性I:结构、力学和

[求助] pwscf 如何只计算部分体系频率

在JPCC的文献上看到说，当计算吸附在金属表面上分子的频率，可以只计算被吸附的分子的频率而不是整个体系的频率，所以想问问，到底如何只计算部分的频率呢
文献中具体描述如下
“For gas-phase
molecules, the full vibrational spectra were computed and
compared with the partial vibrational spectra where only the C
and N atoms in the isocyanide groups were displaced from their
equilibrium positions. The difference in the N=C vibrational
frequency obtained in the two ways is marginal (about a few
cm-1 or 0.1%). For computational efficiency, we calculated only
the partial phonon spectra for isocyanides on Au(111), while
fixing the equilibrium positions of the surface atoms and of those
atoms not belonging to the isocyanide groups. Since gold has
quite large atomic mass compared with that of first row atoms,
the resulting stretching frequencies are expected to have small
deviations from those obtained from the full phonon calculation.”
http://pubs.acs.org/doi/pdfplus/10.1021/jp7111044

回复此楼