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12:05 AM
in Spring Cleaning, 8 hours ago, by Gaurang Tandon
@Martin-マーチン whoa. what do we infer from that? That we've had a number of very specific conceptual queries over the years, but we've been closing them all. I have changed my mind over the past month - when my eyes opened as I read our tour page - our aim should be to be a detailed library of every question about Chemistry, and that each question should have some long-term value. So i'm all in for such a transition from the current policy to a conceptual one, at least even as a part of an experiment
Does any other user concur with this.
I do
 
12:30 AM
I maybe do
This self Q&A post is an attempt to revive the RFCP initiative. Here is the corresponding request by Ben Norris. — Gaurang Tandon yesterday
@Gau, I dunno, maybe I should add something like this to my intro to OS post?
 
 
2 hours later…
2:06 AM
@obackhouse If the MO indices run over the same ranges, like $(pq|rs)$, then yes.
 
 
1 hour later…
3:29 AM
@M.A.R.ಠ_ಠ it's too late though, and your post came before the RFCP, so guess nope. that and that comment really has had no effect whatsoever that I was hoping for. I was hoping for at least three more RFCP requests, but there are none yet :(
 
 
4 hours later…
7:19 AM
When I paste this Chemistry article's DOI (10.1070/RC1981v050n06ABEH002650) in SciTub, I get access to a physics paper instead. Anyone knows what's going on? Why does it resolve the DOI to a wrong paper?
Interestingly, that physics paper has a different DOI :/
 
7:43 AM
@GaurangTandon try downloading that physics paper
And see what happens
 
@AvnishKabaj it will obviously download the physics paper xD
 
@AvnishKabaj what? that is still a link to a physics paper :/
 
8:37 AM
@GaurangTandon SciTub?
 
@Martin-マーチン ...Hub ;) (using a different name so that it doesn't appear in search results...)
 
ah, ok
Not a conceptual question: Chemistry Mole concept Question
 
@Martin-マーチン definitely agree
 
How many buzzwords can you fit into the title though?
 
@Martin-マーチン "Confusing chemistry exam question on mole concept please help!" ;P
 
8:44 AM
you forgot doubt - that's an important one
 
oh, right. "Confusing chemistry exam question on titration experiment, please help with this doubt!"
sounds complete
 
 
4 hours later…
1:13 PM
@santimirandarp If you give an example of your "map of nomenclature", I'll be more than happy to make due adjustments
 
user280247
1:33 PM
I'll do a draft and send it to you. Not today though @GaurangTandon
 
2:07 PM
@pentavalentcarbon in which contexts could they run over different ranges?
 
2:48 PM
@obackhouse The first example that comes to mind is MP2; you need $(ia|jb)$ and $(ij|ab)$, which are $(ov|ov)$ and $(oo|vv)$, respectively.
When you do a piece-wise AO-to-MO transformation, they also have reduced symmetry, say $(\mu\nu|rs)$, which would be $(bb|aa)$, where $b$ is all AOs and $a$ is all MOs.
And only twofold symmetry for $(\mu\nu|jb)$, which is $(bb|ov)$.
Right?
I think you encounter $(oo|ov)$ and $(ov|vv)$ in CCSD(T)
 
3:16 PM
@santimirandarp sure, whenever
 
3:51 PM
@pentavalentcarbon I think I'm getting a little confused by the notation actually
are $\mu\nu$ equivalent to $ij$?
or is $ij$ for MO basis only?
 
I'm trying to implement CCSD to my HF program, for context btw
 
4:14 PM
$\mu,\nu,\lambda,\sigma$ are AOs, $i,j,k,l,...$ are occupied MOs, $a,b,c,d,...$ are virtual MOs, and $p,q,r,s,...$ are general (all) MOs.
AOs are only Greek, and Greek is only AOs
anyone who does otherwise deserves a special place in hell
Roman is MOs 99% of the time
@GaurangTandon holy crap
 
@pentavalentcarbon $100 if you can figure out what woke that person up
other than an years old comment
 
ahhhh I've been using ijkl for AOs because I cba writing Greek... I'll stop
I use Szabo/Ostlund, Cook and Helgaker and they each throw around different things seemingly
that clears it up though thanks
I should probably make sure I know these things before I start my PhD in a few months hehe
so a partially transformed term could have symmetry $(\mu\nu|jb)=(\nu\mu|jb)$?
and the (ij|ab)$ terms in CC calculates has four-fold $(ij|ab)=(ji|ab)=(ij|ba)=(ji|ba)$ only?
 
4:36 PM
Correct on all points
 
great cheers
 
4:50 PM
and if I have a TEI in spin basis does it still have the same symmetry as those in spatial basis?
with the added property of having 4 possible non-zero spin-basis interactions for each spatial-basis?
 
5:04 PM
Yes
As you say, when the bra and ket are different spins, the exchange-like term is zero
 
 
4 hours later…
9:19 PM
@orthocresol
 
 
1 hour later…
10:26 PM
How to abuse moderator privileges to farm helpful flags:
 

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