wrot= e:=0AHello all!=0A=0AI'm trying to study a pseudorotation of a substituted= pyrrolidine ring using GAUSSIAN 03. Although literature exists on the the= me, I haven't come across any input example of it,so I'm trying to compute= it in a way that I dislike particulary, which is to set a plane made of f= our atoms, and set one of the atoms off-plane, which is quite unrealistic.= I would ask if anyone could kindly tell me what is your way of computing = pseudorotation, and if you happen to have an 'automagic' way of doing so, = if you would be so kind as to share it.=0A=0ABest,=0A=0AAlcides=0A=0A=0A=0A= -- =0AJohn McKelvey=0A10819 Middleford Pl=0AFt Wayne, IN 46818=0A260-489-2= 160=0Ajmmckel%%gmail.com=0A=0A=0A=0A-- =0ARajarshi Guha | http://blog.rguh= a.net=0ANIH Center for Advancing Translational Science=0A=0A= --Boundary_(ID_mjPGOUD+PGXeJLZta5FKGQ) Content-type: multipart/related; boundary="Boundary_(ID_0YOCzvwN67tr5XP93478sA)"; type="text/html" --Boundary_(ID_0YOCzvwN67tr5XP93478sA) Content-type: text/html; CHARSET=US-ASCII Content-transfer-encoding: 7BIT

On Mar 08, 2012, at 02:15 PM, "Rajarshi Guha rajarshi.guha(-)gmail.com" <owner-chemistry**ccl.net> wrote:

This term seems to originate from the 70's (and even used as far as back as 1940 in an advertisement!)

http://www.outpost9.com/reference/jargon/jargon_16.html

This page gives work frequencies and also traces it back to the 40's

http://books.google.com/ngrams/graph?content=automagic&year_start=1800&year_end=2000&corpus=0&smoothing=3

For those of you who may not know it the google N-Gram viewer is a very cool way to explore trends and word usage.

If you then click on the bottom line segment it can take you to samples of the usage it has found, in this case one of the early usages appears to be a Thor Automagic washing machine..

Just to keep this slightly on topic, I give you a comparison between DFT and MP2

All the best

Laurence Cuffe.

On Thu, Mar 8, 2012 at 9:40 AM, John McKelvey jmmckel%%gmail.com <owner-chemistry\a/ccl.net> wrote:

I do not know how to answer this query but I do find something quite interesting in the use of the word 'automagic.' This could be a delightful word if deliberately used, even if simply a typo.. Either way it is a delightful coinage of a very useful word.

John McKelvey

On Thu, Mar 8, 2012 at 6:49 AM, Alcides Simao alsimao^^^gmail.com <owner-chemistry%%ccl.net> wrote:

Hello all!

I'm trying to study a pseudorotation of a substituted pyrrolidine ring using GAUSSIAN 03. Although literature exists on the theme, I haven't come across any input example of it,so I'm trying to compute it in a way that I dislike particulary, which is to set a plane made of four atoms, and set one of the atoms off-plane, which is quite unrealistic. I would ask if anyone could kindly tell me what is your way of computing pseudorotation, and if you happen to have an 'automagic' way of doing so, if you would be so kind as to share it.

Best,

Alcides

--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel%%gmail.com

--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science

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