xujian 发表于 2016-10-26 15:44 您好，能分享一下怎么算占据轨道和闭壳层轨道的知识吗？ |
xujian 发表于 2016-10-26 10:17 你好，想问下有哪些这方面的资料可以学习吗，麻烦您了！ |
sobereva 发表于 2016-10-26 04:00 老师，我现在明白了，麻烦您了 |
xujian 发表于 2016-10-25 20:43 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") Beta Orbitals: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") |
sobereva 发表于 2016-10-23 03:04 请问sob老师。gaussian输出的log文件中哪个模块可以看出轨道的不可约表示 |
xujian 发表于 2016-10-22 15:16 有了体系总电子数和自旋多重度（alpha和beta电子数之差+1），明显就知道alpha和beta电子各有多少，直接对应多少alpha和beta自旋轨道是占据的。 可以用诸如高斯做一下HF/DFT计算，看各个轨道不可约表示。 |
sobereva 发表于 2016-10-22 15:02 谢谢sob老师，对您说的“知道自旋多重度就知道有多少个alpha和beta自旋轨道是占据的”这个是怎么算的，还有我想问的是如何确定不可约表示的占据轨道数 |
|
意义不明。 对于闭壳层的，你知道了体系有多少电子，自然就知道有多少占据轨道，就是它除以2。对于开壳层的，再知道了自旋多重度，也就直接知道了有多少个alpha和beta自旋轨道是占据的 确定“波函数”不知道你要表达什么。确定电子态、占据方式还是怎么着。 |
手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图
GMT+8, 2026-2-22 07:51 , Processed in 0.224426 second(s), 25 queries , Gzip On.
组图打开中，请稍候......
收藏 Add to favorites