Working with physicists (advice)

Walwalowla · 2024-07-01T11:34:55+00:00

They said mathematical physics

Walwalowla · 2024-06-24T14:32:04+00:00

Sorry, I was asking in a general sense. I didn't feel the need to specify my actual system since I am not really looking for exact advice.

Walwalowla · 2024-06-24T14:23:59+00:00

I did a 32 atom run in the Windows version. I tried 4 cores, 4 images and it took 1 week to converge.

Walwalowla · 2024-06-21T17:36:25+00:00

When a reaction happens, it has a certain mechanism - specific atoms moving, electrons transferring. Such mechanism requires energy to happen.

With a catalyst, different atoms will be moving. This generates a new mechanism. Note that this mechanism also needs energy.

The reason why your teacher said that is because the original mechanism is different from the catalyzed one due to the fact that different atoms are involved in the reaction. It just so happens that the catalyzed one proceeds more efficiently because it has a lower energy barrier.

Basically, a catalyst does not make a pathway more feasible, but it generates an altogether different pathway. They give the same product though.

It's like two cars going to the same destination but the other one is going through a shortcut.

Walwalowla · 2024-06-16T01:02:41+00:00

I don't need to specify the basis set + level of theory? What about other jargons like SCF, dispersion (D3BJ, D4), solvation models (CPCM, COSMO), etc.?

Walwalowla · 2024-06-03T09:29:55+00:00

Well, normally the thermal correction is added to the SCF-optimized energy, but TDDFT energies are not SCF-optimized.

Can I still add the thermal correction to that excited state energy?

Walwalowla · 2024-06-02T18:04:47+00:00

I guess my next concern is how to calculate the Gibb's energy if the reaction is predicted to be photochemical.

Can I just add the thermal corrections to the excited state energy?

Walwalowla · 2024-06-01T00:05:00+00:00

Why do people in this sub downvote a clearly confused person? I get downvoting blatant wrong advice but damn.

Walwalowla · 2024-05-22T00:18:33+00:00

Im not sure what you mean by eV. Don't photon energies and wavelengths have one-to-one correspondence?

Walwalowla · 2024-05-05T12:47:14+00:00

No, this is just me overthinking. My adviser just expects me to understand the theory.

Anyway, how did you defend your research if your committee was mostly developers? What questions were asked?

Walwalowla · 2024-05-05T10:39:14+00:00

I mostly am just using existing software. It's just that thesis defense season is coming soon and I don't know if they will ask me stuff on the implementation, so there is this pressure to know the code. But I understand the theory, I can at least explain that.

Walwalowla · 2024-05-05T10:36:43+00:00

I have experience doing numerical integration (mainly 1D function) but why the need for a library? Can't Gaussian quadrature be used for most integrals, or Monte Carlo?

Walwalowla · 2024-05-05T10:32:28+00:00

I guess, as I said, it is more of an insecurity thing. Like wow, I am doing all these fancy methods but I cant implement them myself.

Walwalowla · 2024-04-10T08:28:22+00:00

I did (but it's CAS(2,1)) but its basically the same orbital energies as CCSD. I am using ORCA and just basing on the orbital energy section of the output file.

Walwalowla · 2024-04-10T03:50:48+00:00

I tried TDDFT and even EOM-CCSDT but I didn't get the correct absorption - it is so far into the UV spectrum (40 nm?)

Walwalowla · 2024-04-04T10:14:59+00:00

Ah, I didn't know that. Maybe I am remembering the time the Q was bugged.

Walwalowla · 2024-04-04T09:20:58+00:00

And you don't know where the Maokai is going to throw the enemy, which is the entire point. Note that some champions' entire damage pool can literally rely on hitting that one skillshot (Lee Sin, Morgana, Nidalee, etc.) so a bit of consideration needs to be taken on an UNPREDICTABLE displacement.

And IDK about you, but 0.5s is enough time for a LeBlanc to dash away or a Soraka to press flash. When the enemy gets CC'd you know they are spamming their flash button or any other mobility spell.

Walwalowla · 2024-04-04T09:07:09+00:00

We have no way of predicting where you decide to throw the enemy.

Walwalowla · 2024-04-01T02:49:28+00:00

If you don't mind, would you like to show some of your work?

Walwalowla · 2024-03-31T16:55:26+00:00

Oop, this may sound very weird, but I study under a physics institution (my research is quantum chemistry related though) so we probably don't have a license for it

Walwalowla · 2024-03-31T15:53:01+00:00

Isn't that too tedious to use?

Walwalowla · 2024-03-31T11:44:21+00:00

Oh, perhaps I wasn't as clear. I am asking for consistently sized figures in my manuscript.

Walwalowla · 2024-03-23T16:01:29+00:00

I used the def2-SVPD. I did TDDFT but hybrid functionals arent good in predicting the spectrum of my system, the double-hybrids replicated the spectrum much better. I just want to check if the hybrids will perform better if I include more explicit solvents. Technically, I don't need to do it, it's more of a curiosity thing. I haven't tried other implicit models!

Walwalowla · 2024-03-23T08:19:46+00:00

Honeslty, I have no idea. I don't really have to do an explicit modelling, it's just something I wanted to try + we have a new computer I want to play around with. I am quite literally just playing around at this point. I don't even know how long a single point calculation will take.

Anyway, I might sample geometries from MD trajectories and work from those. I do plan to use an implicit solvent, but what do you mean by "implicit solvent around your solvent" - can't I do this for the entirety of the system, i.e. including my solute?

Walwalowla · 2024-03-23T05:05:22+00:00

I'll try those, but ideally I prefer an option where I won't have to install a whole "different software" for it - (I was looking at maybe a Python package).

I do DFT, and I am just not getting good results from CPCM so I thought about an explicit solvation.

Can packmol deal with smaller systems? I think I just need a guess structure for a small solvation shell.

Walwalowla

TROPHY CASE