Sbo

I see that after all this time, nobody has welcomed you, so let me.

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NEVPT

You are doing a great job on N-Electron Valence state Perturbation Theory. Well done. I have a few comments. It is rather overly complex. Encyclopedias should be widely read. There has been some discussion on this for science articles recently (I forget where) and the conclusion was that the introductory paragraph (before the table of contents) should be understandable by the appropriate science undergraduate. It is pretty close at present but you should bear it in mind. The rest of the article should be addressed at a postgraduate level but it does not need to include everything. You can and should refer to the original papers. In particular I suggest that the stuff you mention on the articles talk page is rather complex and perhaps should not be included.

My main question is the relationship of this method to other perturbative treatments based on MCSCF references. The GAMESS(US) manual says there are different ways of doing this and gives as noteworthy:-

• CASPT2 by Roos
• MRMP2 bu Hirao
• MROPTn by Davidson
• MCQDPT2 by Nakano.

It is the last that is inplemented in GAMESS(US).

At the very least, N-Electron Valence state Perturbation Theory should mention these approaches. At best, I suggest we need an article that covers all MP2 methods based on MCSCF references, giving equal space to all and giving their strengths and weaknesses. I do not think we have articles on any of them. What do you think? --Bduke 21:59, 30 March 2006 (UTC)

Thank you for the appreciation. The overly complex situation was also my concern, so I preferred to include everything I was able to, and then find someone able to give me some opinion about the points that should be clarified or simplified (and it seems I found him :) ). Relative to other methods, I already planned to add a wikipage for the CASPT2 method (which I know better than the others) which is in some way related to NEVPT. MRMP2 is somewhat different and, as far as I know, is based on single determinants as perturbers, but I have no further details. I'll try to refocus a little the article to match your suggestions in the next days, then translate it to my own language and finally switch to the other methods. Concerning a comparison of the various methods, I have a good article reference relative to the calibration of the methods CASPT2 and NEVPT2, it could be a good starting point for ideas --munehiro 06:23, 31 March 2006 (UTC)

Let us see how that goes. I'll come back to this later. I'm pretty busy right now. I look forward to seeing your pages. I want to sort out the links into this area from Computational chemistry as well. There is no need to go to my talk page to say you have commented here. It is now on my watch list, so I would have come anyway. Just give an edit comment - 'reply to Bduke' to speed me on my way. --Bduke 07:00, 31 March 2006 (UTC)

Your article, Dyall Hamiltonian has recently been mentioned on Wikipedia talk:WikiProject Physics. Could you modify the article at the beginning to put it into context? It is only linked from your N-Electron Valence state Perturbation Theory article. Is it more general than that? If so, that is what is needed to be mentioned at the start of the article. If it is not more general, then perhaps it should be incorporated into the NEVPT article. --Bduke 04:35, 17 October 2006 (UTC)

Arg, (sorry, nitpick, not a real insteresting comment)

The template bash-3 doesn't exist. Did it exist before? -Slash- 05:28, 13 December 2006 (UTC)

Your message on my talk page

I have replied there. Cheers. --Bduke (Discussion) 10:06, 7 May 2010 (UTC)

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