| 查看: 6023 | 回复: 108 | ||||||
| 【奖励】 本帖被评价94次，作者fishhope增加金币 73.6 个 | ||||||
| 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 | ||||||
[资源]
gaussian09计算溶剂化能
|
||||||
|
高斯09计算溶剂化能. The SCFVAC keyword used to calculate the Gibbs Solvation Energy change is no longer available. It is now replaced by DoVacuum which should be included in the SCRF options as SCRF=(DoVacuum,etc.). However, the absolute solvation energy now requires a gas-phase optimization along with a frequency calculation followed by the same calculations with the SCRF=SMD option in the desired solvent and with the appropriate variables.  gaussian09_溶剂化能.png[ Last edited by fishhope on 2013-10-29 at 18:08 ] |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : gaussian09_溶剂化能.pdf
- 附件 2 : 正确使用溶剂模型.pdf
2013-10-29 11:19:00, 281.71 K
2013-10-29 18:08:05, 256 K
» 收录本帖的淘帖专辑推荐
 高斯/MOPAC | 未命名 | 经验 | 高斯 |
» 本帖已获得的红花（最新10朵）
yex102350419» 猜你喜欢
已知面上挂了，小学校实验方向无平台，感觉太难了
已经有26人回复
-
求助立方晶体In(OH)3的CIF卡片
已经有2人回复
-
物理化学论文润色/翻译怎么收费?
已经有203人回复
-
求助各位大佬，球球了，在这科萨头
已经有0人回复
-
[电子教材]天津大学物理化学（第七版）上、下册
已经有3人回复
-
阴离子交换膜电解二氧化碳还原
已经有0人回复
-
九江学院2026年最新高层次人才招聘公告
已经有0人回复
-
深圳信息职业技术学院2026年教师招聘公告（最新）
已经有0人回复
-
研究生招生
已经有0人回复
-
山西大学资源与环境工程研究所化工分离/环境功能材料小组招收2026年博士生
已经有2人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 高斯计算光谱时出错
已经有10人回复
- Gaussian计算的苯紫外光谱和教材上的差别太大，求助
已经有10人回复
- gaussian可以计算多个分子的红外光谱吗
已经有5人回复
- 溶剂效应输入出错
已经有11人回复
- 关于Gaussian 能量的计算
已经有7人回复
- gaussian计算吉布斯自由能判断反应可行性与实验的对比
已经有20人回复
- Gaussian09 溶剂化发射光谱的例子第3步出错
已经有10人回复
- 用SMD算溶剂下单点能，自由能应该用哪个
已经有8人回复
- gaussian09计算出错，求高手指教
已经有5人回复
- 一个奇怪的计算结果--大家帮看看！
已经有6人回复
- Gaussian 09 计算出来的chk文件无法转化成fchk文件，求高手指教！
已经有9人回复
- gaussian 09溶剂化荧光发射的例子第4步运行出错
已经有9人回复
- 高斯09中的L502出错的问题
已经有5人回复
- 加入溶剂化模型后ΔG变化太大
已经有20人回复
- 请问Gauss中溶剂化的计算怎样指定溶剂
已经有7人回复
- Gaussian 09 中溶剂化的荧光发射
已经有11人回复
- 在Gaussian 09 计算中怎么做核冻结处理？
已经有6人回复
- Gaussian 溶剂化效应 优化不收敛，大家常用什么办法解决？
已经有7人回复
- 高斯09的溶剂化能到底包含哪几项？
已经有6人回复
- 【讨论】Gaussian09的内存控制很奇特？
已经有28人回复
- 【求助】tBuOH作为溶剂，在gaussian中如何输入？
已经有4人回复
- 【求助】国内哪个大学买了gaussian09?
已经有9人回复
- 【求助】MS中gaussian的使用
已经有5人回复
32楼2014-05-14 00:09:26
2楼2013-10-29 15:13:44
|
http://comporgchem.com/blog/?p=1965 Proper use of computed solvation free energies I missed this short communication last year, (thanks to the computational chemistry list CCL for bringing this to our attention!) but it is worth commenting on even a year later as this topic is one that frequently confuses users. Ho, Klamt, and Coote1 note that popular quantum chemistry codes, including the Gaussian series, present the output of continuum solvent models in a way that can be misleading. What is called the free energy is in fact the sum of the electronic energy in solution and the free energy associated with non-electrostatic contributions. What is missing are corrections to the solute to give its free energy. What is assumed (oftentimes without fully recognizing this assumption) is that the thermal corrections for the solute in the gas and solution phase will cancel – but this does not have to be. Let the QM code user (and reader of the literature) beware! References (1) Ho, J.; Klamt, A.; Coote, M. L., "Comment on the Correct Use of Continuum Solvent Models," J. Phys. Chem. A 2010, 114, 13442-13444, DOI: 10.1021/jp107136j Henry Rzepa responded on 12 Jan 2012 at 2:04 am # There has been a dialog between Klamt and Cramer on the CCL list about this. I think it fair to say that they agreed to disagree on 75% of the interpretations, and agreed on the other 25% So in the interests of balance, anyone interested in the topic should go read the CCL list as well as the Klamt article Steve reviews. Olga Dmitrenko responded on 23 Jan 2012 at 1:21 pm # Here is what I am writing in my current manuscript on this: “Klamt highlighted the shortcoming and confusing issues on the usage of continuum solvent models, and noted that many of the studies (ref.6 in [1]) that employ Gsolv=Esolv+ΔGcorr_solv to obtain solution-phase free energies “often deliver reasonably accurate results”. Consequently, we also considered the free energies of solvation given directly in the outputs of the solvent-phase optimizations…. Bottom line, I will be very much interested to hear new fresh opinions on this topic! Thanks for mentioning the dialog on CCL. I will try to find it. Chris Cramer responded on 09 Nov 2012 at 4:13 pm # To update this conversation, an oft-debated point has been whether solute thermal contributions should derive from partition functions (sometimes referred to casually as “frequency calculations”) done for the gas phase or for the solvated structures. A detailed discussion of pros and cons is available at Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. “Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation” J. Phys. Chem. B 2011, 115, 14556 (doi:10.1021/jp205508z). Bottom line: solvated frequencies are just fine, and sometimes much more sensible a choice. |
3楼2013-10-29 17:52:35
简单回复
2013-10-29 20:24
回复
五星好评 顶一下，感谢分享！
Quan.5楼
2013-10-30 04:51
回复
五星好评 顶一下，感谢分享！
2013-10-30 13:40
回复
五星好评 顶一下，感谢分享！
ZJboy7楼
2013-10-30 23:12
回复
五星好评 顶一下，感谢分享！
浅曳伊言8楼
2013-10-31 08:55
回复
五星好评 顶一下，感谢分享！
2013-10-31 15:22
回复
五星好评 顶一下，感谢分享！
gongxd32510楼
2013-10-31 18:43
回复
五星好评 顶一下，感谢分享！
yuefeiz11楼
2013-11-05 07:01
回复
五星好评 顶一下，感谢分享！
wangjb40112楼
2013-12-09 11:04
回复
五星好评 顶一下，感谢分享！
yex10235041913楼
2013-12-22 15:03
回复
五星好评 顶一下，感谢分享！
