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2:00 PM
@LordStryker, CC is toooooooo expansive. :(
and I don't quite understand how it works
Ha, tell me about it
need to master the second quantization...
We're doing CCSDT(Q) energy points currently.
I did some CCSD(T)/CBS calcs for my thesis in Molpro
You want to see crazy CC calcs go look up Pavel Hobza's work.
2:01 PM
th bottleneck was actually memory
The bottleneck is usually the I/O 0.o
bottleneck in a sense i was not able to use 5Z basis
too much memory were required
so I did (TQ)Z extrapolation
which is not that good as I read somewhere
but who cares? :D
@Wildcat It depends on how well converged you are at T->Q
T->Q extraps worked very well in our lab.
D->T extraps were consistently trash
If you are able to, you can use the explicitly correlated -R12 code and get really nice results with DZ or TZ
2:05 PM
I know that
but was not able to setup the inputs properly
there was some problem
not surprisingly
since i have zero background in r12 methods
Molpro documentation sucks butt
Just change CCSD(T) to CCSD(T)-F12
thats it :)
MP2 becomes MP2-F12
if i remember correctly you also need some special basis set
it was about a year ago
here we go
In MOLPRO the F12 integrals can only be computed using density fitting (DF) approximations. The many electron integrals are approximated by resolutions of the identity (RI) expansions. Thus, F12 calculations require three different basis sets: the orbital (AO) basis, the DF basis, and the RI basis.
At that time I failed to setup it correctly.
ANd right now I don't care about it. :D
Hey, how old are you @Wildcat if you don't mind me asking?
@LordStryker As old as the existence.
Everyone's made outta atoms.
Don't mind me...Continue your discussion!
@LordStryker, almost 30 (in human years). :D
2:19 PM
@Wildcat Oh okay. 28 here. I guess we're about the same age.
\o/ I'm not the oldest!
I got beaten … twice! I like you guys =3
@LordStryker I think except me, everyone here is about the same age.
From 25-35.
With 1 or 2 year difference.
I don't know how old @Ron is though.
They say 25-35 is the period in life that man learns to be the most mature.
2:33 PM
phew that was quite a bit of effort
A: How to read TINKER's force field parameters

LordStrykerOkay I will take a stab at this. Consider the following bond stretching parameters in the TINKER FF file: ################################## ## ## ## Bond Stretching Parameters ## ## ## ###################...

Oh man! You're gonna earn a Klaus bounty!
2 homework questions in 7 minutes! Ping @Santiago!
From the same user.
With Batman on his avatar.
@Wildcat That's indirectly threatening us.
@Wildcat Drone was a good suggestion :)
I've definitely found some Van Halen and Pink Floyd inspiration in a couple of tracks on this album.
Well, I have a weird taste of music.
2:47 PM
@M.A.Ramezani I listen to a little bit of everything :)
But Van Halen is by far my all-time favorite for some reason.
According to my last.fm stats, of the near half-million plays that have been logged since 2005, I've listened to Van Halen over 44k times.
But then Yoko Kanno comes in at number 2 with nearly 13k plays... so go figure.
Oh my.
How many ks of hours do you listen to music everyday?
The average is 132 songs/day at the moment.
@M.A.Ramezani, don't worry! We can deal with it!
if each song was around 4 minutes, thats about 8.8 hours worth every day.
2:50 PM
I mean, @santiago!
Its easy when you are a comp. chemist.
@Martin plays minesweeper while compiling stuff, you listen to music.
@LordStryker Compost chemist? :}
@M.A.Ramezani I am always listening to music.
I like to rock out with my sock out most of the time.
Morning times are best when nobody is here I can crank it to the max. You'd hear it clear down the hall :)
Well, Drones is on its last track. Another music suggestion please :)
Note to self: Eavesdrop at @Lord's house every morning.
@M.A.Ramezani I mean the hallway at work ;) (aka University)
2:53 PM
@LordStryker Symphony n.49: Wolfgang Amadeus Mozart.
@LordStryker That's harder. I may need a new plan.
I have no qualms with Mozart and co.
But I think I'll pass for now. Mozart doesn't exactly follow Muse's act very well.
I think I'll jam to Puscifer while you come up with something.
Transformers 4:Soundtrack
Wow wut?
> The smallest sound wave our brain can 'hear', vibrates our eardrum almost equal to the width of an oxygen molecule.
Whaddya think?
Oh, they mean 1 Angstrom.
So, the length of one oxygen molecule?
3:01 PM
Dunno. Think so.
Yay! Earned Civic Duty on meta.chem.SE.
@M.A.Ramezani Now get 3 yearling badges ;)
Eye eye captian!
I feel like i need to make more coffee...
More chemistry.
3:15 PM
@Lord outta curiosity, how many Horse Powers are running on now?
@M.A.Ramezani All of em :)
Ferrari would be jealous.
Mopar or no car!
There ain't no replacement for displacement
You Americans!
What's wrong with a bike?
I have a bike.
I also have two legs
I have roller skates
and I even used to have a skateboard
3:20 PM
Oh this one's better:
The truck I drive now is exactly this model and color (except my truck is 2wd).
That second pic is pretty cool.
Are Americans still muscle-car lover?
@M.A.Ramezani I don't think America will ever outgrow the love for a good muscle-car but we certainly appreciate an gas-economical car these days
How much does gasoline cost there per liter?
Q: Disregarding negative externalities and other barriers, what are some fuels that have a higher power density than gasoline?

AlanZ2223Gasoline's power throughput per kg is $12,200 Wh/kg$ (Wikipedia.com). Are there any other fuels that have a higher power output that are not considered viable solutions as they are difficult to handle or have negative externalities?

They knew we were gonna talk about fuel.
Sure there are. How about a single atom...?
3:30 PM
Well, they certainly haven't seen Cesium exploding.
IMO it depends.
You can split any atom with the right amount of energy...
We can try finding a mechanism to make use of any chemical slash nuclear reaction's energy release.
Then we call 'em fuel.
If a tree falls in a forest and no one is around to hear it, does it still make a sound?
Or, personal my favorite, if a man speaks in a forest and a woman isn't around to hear him, is he still wrong?
What? >:|
Who says the heaviest element is gold?!
Nobody says that.
3:37 PM
Oh that's weird.
In the video they do mention that Osmium is the densest element, but then again, the narrator says it's gold.
Yep. @Lord I had this addiction before, that I memorized elements' special properties.
I can tell you that gold is 19.32 g/cm3.
3:53 PM
That you memorized these special properties.
Everything's interesting about me. [Emoticon for bragging]
* pats you on the head*
BTW @Jan you're a he, right?
@Lord something even more interesting:
3:58 PM
Ah, good ol' Calvinball.
@M.A.Ramezani Yeah. Any reason why you're asking other than interest?
Nah nah...I ask this from everyone.
@Jan Maybe @M.A.Ramezani has a crush on you but wants to be sure.
@LordStryker I would jump on the joke, but I'm not sure about the standings of everybody here so … maybe next time ;)
4:00 PM
Sometimes I refer to people he, and they become irritated and say I'm a woman you $$#@^%$^%$#^%$#^%$#&^%$#&^%$#, ^%$%$#%$...
Well I'm certainly not passing any judgement on anyone.
@Jan I'm sitting on a sofa.
This is the internet. If they want to be clearly recognised as women, they need to write female in their nick. I rather enjoy playing the 'what am I actually?' game.
Not standing.
@Jan I am computer. :)
4:01 PM
@Jan I'm a cyclohexane.
@M.A.Ramezani So much punny =D
@Lord is a function.
@Wildcat is a Winkabearian cat.
I keep deciding freshly what I am x3
@santiago is an international dancer.
I'm usually a female vampire, though ^^
4:02 PM
Is freshyl a functional group?
I have a chem exam tomorrow.
No, it's a typo ^^'
400 more rep and I can vote to close!
Ever since graduation, I've missed that little feature. :(
I don't miss it.
I'm looking to get Marshal faster.
634 more rep and I can edit =3
Oh I'll help you out @Jan
4:05 PM
Who wants rep? Give me some badges!
I do! \o
@Jan You dance on too many marriages??
@LordStryker Most certainly.
What does it mean?
@santiago has found a challenger.
German proverb, meaning that you try to do almost everything.
4:07 PM
That awkward feeling when you find a user on this site who works in your lab...
At the same time.
I hope I never find somebody who works in my lab on here o.o''''
Member for 5 months
wow, i'm glad I remain anonymous
Whoa whoa whoa wait...You guys are labmates?
@Jan Well that should help get you closer. You have some really nice answers.
No, I just found a user on this site who is someone who works in my lab down the hall.
@LordStryker Thanks =3
4:09 PM
@LordStryker Oh my!
Are they active?
Right, back to checking whether my reaction worked.
@M.A.Ramezani Not recently no.
Don't upvote me too much though, or voting will be reversed ;)
@Jan Hah! There was a nice meta.SE post about this...
Okay maybe I am wrong about this user.
It was the name and a question they asked that made me think it was someone down the hall. Very interesting but unclear.
4:47 PM
@M.A.Ramezani About how much you can vote for somebody, before it becomes reversed? xD
No one knows.
every time I do reactions I get way low yields
Common! I they told, then everyone would've abused.
@Papul Hullo!
like 30-40%. When others do the exact same reaction in the exact same procedure they get ~60%
hey there @M.A.Ramezani
@Papul Why?
4:50 PM
there is this one research scholar preparing some substituted chalcones and she adds both the reactants to a round bottomed flask and then adds the base. I first generate the enolate and then add the substituted benzaldehyde (which is the correct procedure)
she gets more yield than me
Maybe the 'correct' procedure just is wrong.
also where can I find NMR data? I want to compare that to mine
And hi, @Papul.
@jan have carried out any aldol reactions in a lab?
4:51 PM
There you go! Talkative badge!
Oh my god, don't get me started on aldol … well, actually, my aldol isn't the problem, it's the oxidation before the aldol that's killing my yields.
@M.A.Ramezani <3
I inputted the cas numbers for the compounds I am trying to synthesize but can't find them in this database
Going for outspoken, next =3
what oxidation?
@Papul yeah, they don't have too many, but they're very good with the common ones and give better data than SciFinder imho.
4:52 PM
@Jan Outspoken requires two months of chat regness, at least.
Unless you're superhuman and get stars for everything you say.
@M.A.Ramezani It only requires ten starred messages by two different starrers according to my sources … but yeah, can be hard.
actually I do not know jackshit about NMR. So I cannot read the plots. so wanted to visually compare with the ones available online
Woah hey @Papul lets keep it on the up and up here.
@Papul I'm attempting to oxidise an alpha chiral alcohol to the corresponding aldehyde and then subjecting that to the dicyclohexylboron enolate of diethyl ketone, to build up three stereocentres in my molecule of interest. My yields are somewhere around 20 % .__.
@Jan No. It requires 10 messages & from 10 different users.
4:55 PM
@LordStryker ??
@M.A.Ramezani Oh, it was ten? Bothergoddamnit xD
Considering that current regs no <10, then good luck.
@Papul Depending on what you want to do, I seriously would suggest you familiarise yourself with NMR interpretation, because you won't do chemistry without it ;)
yeah thats coming in the next few semesters.
I am an undergrad student
so very limited knowledge
I am actually working in a lab helping some research scholars and they are teaching me stuff. Practical knowledge.
BRB.. dinner
@Papul Waves hands me too!
Ba bye!
4:58 PM
see ya in a bit
Pfft. In Iran the most practical experiment this damn educational system teaches you is what an Erlenmeyer is.
@Papul ah, okay, that's fine by me then ^^
If you do have access to SciFinder, search for your structure and see if there are any experimental spectra put there.
5:19 PM
@M.A.Ramezani heh we call that conical flask here
first time I heard the name erlenmeyer was probably in breaking bad
Always 'Erlenmeyer' on my side of the globe xD
Sometimes 'Erli', though ^^
Hello all
Hi @Muzammil
How are you.. So i am looking for chemistry guru .. in the field of metallurgy may be ..
Metallurgy? No that's only my preferred discipline in music xD
5:26 PM
ha ha .. mine too .. was jamming metallica's 'one' last evening with my pals
Hullo @Muzzamil! Welcome to the chatroom!
Hi ramezan
So anyone ever worked with mercury ?
Ask your question anyway!
I worked with mercury in the thermometer.
Only with its salts.
I am trying to plate mercury on a powdered amalgam of Ag, Cu & Sn
I was wondering what could be the best way to do it !
5:28 PM
What i have done uptil now is to add mix HgCl2 in boiling water with HCl .. and mix it with the powder ..
Hmm, let me see...
hmm ..
hmm .. my alloy has Zn in it to .. but traces
0.4 %
too *
5:31 PM
You can edit chat messages.
sorry, first timer :)
Nevermind...I love telling people this stuff.
lemme have a look .. I remember strolling to erowid.org ..
Goddamnit, I hate optical activities >.<*
So, is your amalgam mostly Ag?
@Jan Optical activities hate you too.
(A guy smiling with a moustache)
5:36 PM
yes ! Ag Cu & Sn mostly !
Which one of them is more?
umm , Ag is 40 , Cu is around 23 & Sn is the rest ... (% age)
Zn is there , 0.4 %
That's the weirdest task I've ever seen.
Are you trying to make an artificial tooth outta it?
@M.A.Ramezani That looks soo~ much like an emperor Wilhelm moustache xD
ha ha , i wish i could make one ..
it'd be cool ..
5:39 PM
but this study is related to dentistry .. you got that right
Oh wait...what's this?
This amalgam will eventually be mixed with mercury .. 1:1 ..
its a dental amalgam alloy
5:40 PM
I think I have (+15.7 (+/-) 0.4)° optical activity, but I'm unsure ^^'
so if its coated with a thin layer of mercury, supposedly it will make the amalgamation process faster
And I'm also relieved at the upvotes on the sugar question; I was scared I might have been totally wrong there ^^''
Sorry for disrupting your on-topic conversation ;)
Sugar Q?
Q: On adding sugar to water, does the entropy increase or decrease?

KartikThis question is a little confusing. According to my teacher the entropy should decrease, but I think that sugar is crystalline first and later it dissolves, so the randomness increases and so the entropy should also increase. What is the correct answer?

I'm Googling random stuff and posting the links here @Muzzamil.
@Jan Foof! That's the first time someone disagrees with you on chem.SE?
5:44 PM
No, wouldn't say so. I'm sure there was a disagreeing comment sometime ago ^^
this document was very informative ... thanks
but it doesn't address how to coat it ..
what about electroless plating ?
> It is frequently required to coat insulators such as glass and ceramics with
metals. Many methods are available for coating, e.g., baking, chemical vapor
deposition, ion-sputtering, and chemical plating. The chemical plating method
is very effective because the apparatus is simple, it can be done on a complex
substrate, and it is suitable for mass production.
> This method can be classified
into two categories: (1) the galvanic exchange deposition method, where the
potential difference between metals is utilized; and (2) the electroless plating
method, where reducing agents are used. In this chapter, only electroless
plating will be reviewed.
Oh my!
Here's the link.
thanks .... yeah .. i read this book .. its very informative ..
was reading the same chapter yesterday :D ..
but these reactions !! remind me that I am actually an engineer .. thrusted to intervene in chemistry !!
5:54 PM
@Muzammil Then intervene!
Hullo @Wildcat!
We're currently trying to make @Muzammil intervene.
Intervene with what?
Such intervention.
@LordStryker Ask him...I dunno!
@Muzammil Did you hit anything interesting in those articles?

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