hBy2Py

Ah, lol, I missed that you'd fixed it: data.stackexchange.com/chemistry/query/1374243

This query will let you narrow by keyword: data.stackexchange.com/chemistry/query/1391310/…

@SafdarFaisal @andselisk This query will show you all of Loong's [nomenclature] posts: data.stackexchange.com/chemistry/query/1391299/…

Pretty much everything I know about quantum chem is ultimately methods, not QM theory. I could see the core NMR theory being similar to quantum computing, as you say...but only in the fuzziest, most vague of senses. :-D

@orthocresol <nod>, they honestly seemed to be frustrated that their edit kept being rejected...so, either they're acting the part, or they just really, really don't understand what's going on

@orthocresol Ah, easy enough!

@orthocresol Oh, yeah, goodness. I've done quite a lot of reading on quantum chem, and other than some of the basic linear algebra I was totally in new waters when I started looking into quantum computing.

@ortho, the Mad Editor is at it again on the EDTA post. Do you think maybe we should let the edit through, then revert it a day later?

@sweetandtangy My boss (started an engineering R&D small business ~1990 that's still going strong) thinks it's great. i have it, but haven't read it yet.

@orthocresol Thx - will see if a week is long enough to make him lose interest.

Ooh, wow, I can't even edit my own post when it's locked.

<nod>, looks like it... started back up with the anonymous edits again.

Well-known plagiarizer and spammer, apparently

Well, had I known, I wouldn't've spent the time crafting that comment. I just took him for an overly-zealous empirical-formula fan.

Huh!

<reads flag comments>

@orthocresol Oh, wow, you've run into them before?

(cc @Safdar and @guru)

My comment:

Or, well, no. Looks like they deleted their account.

User did finally sign up for an account, and posted an answer (10k+ rep only) to the question requesting that his edits be applied. I tried to calmly explain (again 10k+ only) what was going on, but we'll see what happens.

Post is locked, for the moment: chemistry.stackexchange.com/questions/49607/…

Five times in the past couple of days

<tips hat> to whichever mod is handling the anonymous editor on my EDTA answer.

More indigestion for @Mart: doi.org/10.1016/j.comptc.2010.10.003

<nod>, been caught up several elsewheres.

I have momentarily returned!

Boo.

@pH13-YetanotherPhilipp Ahhh, yep, that'll do it. ORCA is kind enough to try to tell you what it has output, but I found the message very cryptic until I'd researched the calculation method enough to understand what it was talking about.

@ortho I am ashamed (chemistry.stackexchange.com/revisions/29210/3).

@pH13 Do tell!

@Martin-マーチン <nod>, I figure I've got at least one bad idea in there.

@Mithoron Mm, could easily be so. I'm not intimately versed in polymer science & nomenclature.

The dimer would be H3C-CH2-CH2-CH3.

For poly(ethylene), H2C=CH2 is the monomer, but (-H2C-CH2-) is the repeating unit.

Also, 'monomer' is different than 'repeating unit'

@LegionMammal978 Ah, well -- don't misread (C2H4)x as (-H2C=CH2-)x. It's (-H2C-CH2-)x.

@orthocresol Yeah, at the church we were going to for a while, the waiting list for clarinet slots in the orchestra was at least three people deep, whereas they were desperate to find an oboist.

@LegionMammal978 Often it is presented just as (CH2)x. To a large extent it's purely a stylistic preference, as the two expressions are chemically identical. (C2H4)x does emphasize more directly the nature of the actual monomer, though.

@Mart, since your bash-fu is better than mine: codereview.stackexchange.com/questions/210745/…

@SirArthur7 No worries! Wasn't trying to grump at you or anything -- thanks for the Spring Cleaning efforts!

@SirArthur7 I think the tags on this might be better with [units] and without [notation]... it's not clear to me how [notation] applies. chemistry.stackexchange.com/questions/30945/…

Might have to add some constraints/penalty functions to make sure your solute stays in the conformation of interest, though, and that you're only sampling evolution of the solvent molecules.

But then the best way to get these energies is probably by averaging over full MD runs.

IANA expert on this, but if you want solvent hydrogen bonding in the mix you have to use explicit solvent molecules, no way around it.

I guess... yeah, if you're trying to use single-point DFT energies for your comparison, then the particular configurations the solvent molecules take for a given solute conformation may well swamp things.

@orthocresol The hydrogen bonding in the solvent is definitely all part of the stability question, though... right?