Talk:Quantum chemistry composite methods
 | This article is rated Start-class on Wikipedia's content assessment scale. It is of interest to the following WikiProjects: | ||||||||||
| |||||||||||
Parameters and ab initio
editI understand the recent edit that removed the term "ab initio" as that involves no parameters. There are two points to mention. First, not all composite methods involve parameters. However, the emphasis so far in this article is on ones that do. The correlation consistent composite method and the W1, W2, etc methods do not. The former are only mentioned and that mention needs expanding. The latter are not mentioned and need to be. Second, the term "ab initio" is rarely used that strictly. It is for example often used to describe DFT methods even though some of them, like B3LYP, do contain parameters. The reference to the GAUSSIAN code was, I think, added by me. It was not intended to be advertising that code. It is, as far, as I know the only code that includes G2, G3 and G4 in an automatic way, doing all the separate calculations and combining the results in a single run. Other programs can run the individual steps, but do not automates the calculations. GAMESS(US) automates only one method, G3MP2, if I recall correctly. Perhaps this is notable enough to include in a way that does not appear to be advertising. --Bduke (Discussion) 07:25, 24 February 2010 (UTC)
Missing Methods
editThis should also include the HEAT method (High accuracy Extrapolated Ab initio Thermochemistry). [1] A. Tajti, P. G. Szalay, A. G. Csaszar, M. Kallay, J. Gauss, E. F. Valeev, B. A. Flowers, J. Vazquez, and J. F. Stanton. Heat: High accuracy extrapolated ab initio thermochemistry. The Journal of Chemical Physics, 121(23):11599–11613, 2004. [2] Y. J. Bomble, J. Vazquez, M. Kallay, C. Michauk, P. G. Szalay, A. G. Csaszar, J. Gauss, and J. F. Stanton. High-accuracy extrapolated ab initio thermochemistry. ii. minor improvements to the protocol and a vital simplification. The Journal of Chemical Physics, 125(6):064108, 2006. [3] M. E. Harding, J. Vazquez, B. Ruscic, A. K. Wilson, J. Gauss, and J. F. Stanton. High-accuracy extrapolated ab initio thermochemistry. iii. additional improvements and overview. The Journal of Chemical Physics, 128(11):114111, 2008. — Preceding unsigned comment added by Hydrated Wombat (talk • contribs) 00:42, 10 October 2012 (UTC)
Order of methods
editThe current order of sections/methods is rather arbitrary. What order do you think would be best, date of first paper on method, alphabetical, or what? --Bduke (Discussion) 23:39, 6 May 2015 (UTC)