| 查看: 5959 | 回复: 108 | ||
| 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
» 本帖已获得的红花（最新10朵）
yex102350419» 猜你喜欢
锂离子电池循环寿命衰减过快，求机理分析与改进思路
已经有2人回复
-
求博导收留
已经有5人回复
-
物理化学论文润色/翻译怎么收费?
已经有140人回复
-
CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优
已经有6人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士等
已经有20人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有19人回复
-
德国Karlsruhe Institute of Technology招收电化学储能及联合培养CSC博士
已经有1人回复
-
固态锂金属电池迁移数计算求助
已经有1人回复
-
荷兰奈梅亨大学赵文博与Galimberti课题组招收理论计算CSC博士 2000 欧元/月+房补
已经有0人回复
57楼2015-05-09 15:33:19
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！