2018
Nov
19
awarded  Popular Question
Aug
28
awarded  Popular Question
2017
Aug
16
awarded  Nice Question
Jul
13
comment Is there a cheap, safe liquid that evaporates EXOthermically around room temperature?
I'd suggest a different approach: A peltier element - one side heats up as the other cools down, this could be used to control the thermostat as desired.
Jun
2
comment Gaussian and Surface Reactions - Doable?
NWChem is another option for plane waves that I did briefly use - but never went beyond testing (with the resources at the time). But even with a plane wave code, the problem is non-trivial due to the cell size. (Should be a lot better with the computers of today, but I moved on to other details of the same science area.)
Jun
1
comment Online, free SMILES interpreter
And here is another website that understands SMILES: rmg.mit.edu/molecule_search
Jun
1
comment Online, free SMILES interpreter
@Kurzd TeXLive has a portable version. You can set it up yourself assuming your PC isn't designed to reset at every logon. (Similar to steady state in the past.)
Feb
14
awarded  Famous Question
2016
Oct
11
awarded  Caucus
Jul
22
asked Thermodynamics in Solution (solvation) from quantum chemistry
Jul
7
comment Why are correlation consistent basis sets used with DFT calculations?
OK, I picked this one as it also highlights some of the limitations of basis set choices (point 3). But both answers are very good in my eyes.
Jul
7
accepted Why are correlation consistent basis sets used with DFT calculations?
Jul
3
awarded  Yearling
Jul
3
comment Why are correlation consistent basis sets used with DFT calculations?
Easier said than done :D. I upvoted both - but which do I pick as the answer... well, I need to decide.
Jul
3
comment Why are correlation consistent basis sets used with DFT calculations?
So, which of the two good answers should I accept? Having given them some time now.
Jul
3
comment Why are correlation consistent basis sets used with DFT calculations?
So, which of the two good answers should I accept? Having given them some time now.
Jun
30
comment Why are correlation consistent basis sets used with DFT calculations?
Thanks for the response (I'll see which I'll accept eventually).
Jun
30
comment Why are correlation consistent basis sets used with DFT calculations?
Thanks for the response (I'll see which I'll accept eventually).
Jun
29
comment Why are correlation consistent basis sets used with DFT calculations?
@LordStryker Yes, in the sense that the basis set is geared towards a type of method and performs best with that class of methods.
Jun
29
asked Why are correlation consistent basis sets used with DFT calculations?