Talk:Complete active space

The last para now has four 'red' links. We need to think about how and where we describe static and dynamic correlation. The abbreviations need to be expanded and we also need to think how and where we descibe these. I'm not sure four new articles is the answer. What is NEVPT and what is the reference? --Bduke 21:18, 30 January 2006 (UTC)[reply]

Both static and dynamic correlation links can be directed to electron correlation, but the latter should be enriched to explain the difference between the two. Regarding NEVPT, it is the n-electron valence state perturbation theory, a kind of multireference PT i worked on during my Ph.D. and is already integrated into DALTON. I should be able to provide a very complete article on NEVPT. Main references can be found here : Chem. Phys. Lett. 350(3-4) 297 (2001) and J. Chem. Phys. 117(20) 9138 (2002). Being still quite young, it is expected to be rather unknown if compared with the CASPT2 developed by Roos et al. and integrated into the MOLCAS suite. --munehiro 15:27, 9 February 2006 (UTC)[reply]

Thanks for that. An article on NEVPT would be great. Go for it. I have DALTON and will have a look at it. I agree about "static and dynamic correlation links can be directed to electron correlation, but the latter should be enriched to explain the difference between the two". I'll have a look at it, but not for a while. I am off to Sydney for a conference at the weekend. One problem with this page is that it and Multi-configurational self-consistent field really should be merged. --Bduke 21:15, 9 February 2006 (UTC)[reply]