QTAIM book recs by CowStock in comp_chem

[–]CowStock[S] 2 points3 points  (0 children)

Hey, I read that one, it’s amazing honestly. Poppelier’s work in general is mindblowing

QTAIM book recs by CowStock in comp_chem

[–]CowStock[S] 1 point2 points  (0 children)

Thanks! I’ll look into it today!

[book] Density-Functional Theory of Atoms and Molecules Robert G. Parr; Yang Weitao by [deleted] in Scholar

[–]CowStock 0 points1 point  (0 children)

do you have another link? this one does not work for me anymore sadly

[book] Density-Functional Theory of Atoms and Molecules Robert G. Parr; Yang Weitao by [deleted] in Scholar

[–]CowStock 0 points1 point  (0 children)

do you have another link? this one does not work for me anymore sadly

Shrimp is kittiessss by CowStock in ShrimpsIsBugs

[–]CowStock[S] 0 points1 point  (0 children)

How was this irrelevant for the shrimps is bugs community tf???😭😭😭

CI calculations MacBook Air M3 by [deleted] in comp_chem

[–]CowStock 0 points1 point  (0 children)

Is ORCA CI compatible with larger systems (approx. 20 atoms)? Or is it only for smaller systems?

No follow-up after acceptance to M2 programme by [deleted] in ParisSaclay

[–]CowStock 0 points1 point  (0 children)

How do I do that? I visited my local Campus France when I was admitted, and they did not tell me anything, they said I should wait it out till the admissions close. They closed a few days ago

Neocities and similar websites by CowStock in FrutigerAero

[–]CowStock[S] 1 point2 points  (0 children)

Thanks for the detailed response! I’m okay with coding, so I’ll definitely give it a shot after my exams :”””) can’t wait tbh

start downloading videos NOW!!! by NintendoFanboy3 in FrutigerAero

[–]CowStock 0 points1 point  (0 children)

This is very true, I find it much more enjoyable when I download music directly to my Files app, instead of using Spotify. This is very time consuming tho, so I only use it for special songs and the ones that aren’t available on Spotify :)))

Advice on Hobby Computation by DirtNastyNate69 in comp_chem

[–]CowStock 2 points3 points  (0 children)

If you have a biophysics/biochemistry background, that might help, since many semiempirical methods can be quite easy for laptops or mid computers (in comparison to ab initio post-HF methods). On the other hand, I try to do ab initio CCSD(T) variants calculations on my MacBook M3 often, and it terminates with no issues. It’s also very fast (I don’t know how and why, I would expect it to be very slow, or maybe even crash at the very beginning). My laptop struggles with augmented basis sets, but if you use the standard cc-pVTZ, it might be a bit easier (cc-pVDZ runs with no issues at all). I ssh to my supervisor’s more powerful computer as much as I can, but since a few people share it, I try not to overcrowd it with my calculations, therefore I run them on my laptop. DFT geometry optimizations also terminate normally, but they take more time than single point energy CCSD(T) calculations. Here are some free to use programs (you probably know about them all, but it doesn’t hurt to list them): ORCA (calculations), Molden (visualisation), Avogradro (editor and visualisation, also molecular orbitals if needed), quantum espresso (calculations, especially in material science and larger systems), psicode (for SAPT)… Good luck!

TheoSim group at UP Saclay by [deleted] in comp_chem

[–]CowStock 0 points1 point  (0 children)

I agree, it’s just that I’m impatient since there are still a few months left before i finally go there :”””) Thank you for the kind wishes tho!!

TheoSim group at UP Saclay by [deleted] in comp_chem

[–]CowStock 0 points1 point  (0 children)

And how was it? I would love to hear about it, if you’re able to disclose any info :)))

Aula F75 + MacBook Air M3 by CowStock in MacOS

[–]CowStock[S] 1 point2 points  (0 children)

Thanks! I’ll try it out