| 查看: 3832 | 回复: 18 | ||
| 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 | ||
[求助]
审稿人对我只用B3LYP有意见
|
||
|
审稿人意见：B3LYP is a functional known to have very large exact exchange component (20%) favoring too loose electron densities and low transition energies. State-of-the-art is to at least use also a functional of the GGA class with zero exact exchange, which will give an impression of the error/spread obtainable from DFT, currently not described. 我的回答：B3LYP, as a hybrid functional parameterized to fit data primarily for main group molecules, has achieved outstanding accuracy and has been widely used in theoretical chemistry calculation. However, B3LYP is known to have very large exact exchange component (20%) favoring too loose electron densities and low transition energies. So, using the pure functional BP86 is necessary, which is a GGA class with zero exact exchange (0%). It can provide another side of the coin. So, we have also performed the geometry optimization, vibrational analysis and excited states calculation using pure functional BP86. The results have been added into the new version of manuscript. 本人纯属量化菜鸟，有个问题，请高手指点： 1、B3LYP中的20%交换相关项是什么? 2、为什么要用纯的泛函BP86来验证? |
回复此楼» 猜你喜欢
河海大学 （211.双一流高校）钙钛矿光电实验室丁勇团队欢迎有志青年！
已经有3人回复
-
一志愿南大理论与计算化学方向（070300）342分，求调剂
已经有1人回复
-
物理化学论文润色/翻译怎么收费?
已经有52人回复
-
欢迎化学、化工、物理、材料、或计算机背景的考研咨询
已经有0人回复
-
黑龙江省原子能研究院化学课题组招收2026级化学专业或化学相关专业硕士生
已经有0人回复
-
26博士申请
已经有0人回复
-
河南理工大学化工学院招收调剂生啦！
已经有1人回复
-
招收博士一名-宁波大学
已经有0人回复
-
求助：三乙酰丙酮铁（Fe(acac)₃）标准红外(IR)与XRD谱图/数据
已经有1人回复
-
【接测试】TPD-TPR、TPO、脉冲吸附、原位红外，电化学原位红外，站内联系
已经有0人回复
yongleli
木虫 (正式写手)
- 应助: 93 (初中生)
- 金币: 3769.1
- 散金: 369
- 红花: 24
- 帖子: 764
- 在线: 101.3小时
- 虫号: 303595
- 注册: 2006-12-03
- 专业: 原子和分子物理
19楼2011-10-26 23:35:30
yongleli
木虫 (正式写手)
- 应助: 93 (初中生)
- 金币: 3769.1
- 散金: 369
- 红花: 24
- 帖子: 764
- 在线: 101.3小时
- 虫号: 303595
- 注册: 2006-12-03
- 专业: 原子和分子物理
4楼2011-10-23 10:55:08
yongleli
木虫 (正式写手)
- 应助: 93 (初中生)
- 金币: 3769.1
- 散金: 369
- 红花: 24
- 帖子: 764
- 在线: 101.3小时
- 虫号: 303595
- 注册: 2006-12-03
- 专业: 原子和分子物理
5楼2011-10-23 10:56:06
lyy880530
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 2731.5
- 散金: 304
- 红花: 4
- 帖子: 971
- 在线: 443.6小时
- 虫号: 743913
- 注册: 2009-04-09
- 性别: MM
- 专业: 能源化工
|
我的审稿意见也是这个意思， it is well known that the B3LYP tends to favor high spin states over low spin states. This is due to the HF exchange energy mixture that has this intrinsic feature and it should always be properly calibrated. One way to do this would be to compare the hybrid vs pure GGA functionals and check the energy difference between the quintet and the septet states. Or by smoothly change the quantity of HF exchange and look at the energy gap. Did the authors check this ? This can be quite important because along the reaction energy path you may get “earlier” or “later” spin-crossing. 看到你的帖子了，正好想请教你一下 |
6楼2011-10-23 11:29:36
