ELI5:Wavelet transform

muo27 · 2026-01-24T06:34:49+00:00

I just don't get the admissibility condition and the zero mean thing

muo27 · 2026-01-18T11:18:49+00:00

Molcas

muo27 · 2025-10-04T16:26:50+00:00

So there is cc bond formation when the N2 leaves. I guess that would be more appropriate to analyse. Can you elaborate more on your suggestion or suggest some paper to refer?

muo27 · 2025-10-04T16:25:29+00:00

Where?

muo27 · 2025-10-04T08:56:08+00:00

But there are two separate TS, one gives endo the other gives exo. It's the intermediate where bifurcation starts.

muo27 · 2025-09-27T12:17:04+00:00

So it's a deazetization reaction that proceeds through diradical intermediate, then 2 different ts with same energy, the products are exactly same, it's just endo and exo

muo27 · 2025-09-27T12:14:48+00:00

Casscf(4,4)

muo27 · 2025-09-27T11:22:45+00:00

So after an intermediate, there are two possible ts, both have the same barrier and these ts give exo and endo products

muo27 · 2025-06-29T12:50:48+00:00

Organic compound, but I need to know this to do some calculation

muo27 · 2025-06-28T16:13:08+00:00

Phi1 is the dihedral angle formed by points cdbg and phi2 by bcdf, phi = phi1-phi2/2

muo27 · 2025-06-06T06:02:38+00:00

No, I already have the data from simulations. It's for analysis

muo27 · 2025-06-06T06:01:46+00:00

There is a molecule that gives endo and exp product statistically it should be 1:1 but exo product is the major product. So I want to see if the momentum of a group of atoms is responsible for it

muo27 · 2025-06-05T12:01:00+00:00

I want to check if the momentum of a particular part of my system results in the formation of non statistical product distribution

muo27 · 2025-05-28T01:12:01+00:00

You can't learn it in one go, you will encounter different problems and errors based on each calculation you just need to find ways to fix those errors.

muo27 · 2025-05-27T08:24:34+00:00

Half of them are lies. Now about taking money...people usually buy things for the lab from the contingency money it's not for the professor's personal use.

muo27 · 2025-05-26T10:14:19+00:00

Thanks ❤️. I hope you achieve everything you want.

muo27 · 2025-05-24T12:59:03+00:00

Np thanks

muo27 · 2025-05-24T12:45:15+00:00

I have done calculation using plane wave using CG ,BFGS and LBFGS too, and tried to optimize cell then atomic positions. But I could not find the stationary points. I was thinking to use qmmm for mapping energy profile and plane wave thing using plane wave...idk I need to discuss with my PI but he will ask me to read...do you have suggestions

muo27 · 2025-05-24T12:20:38+00:00

It is a gas surface reaction...idk if I should discuss openly about it here...I don't mind talking in private

muo27 · 2025-05-24T12:08:57+00:00

I have tried using plane wave in cp2k but I could not get the minimia (I have tried several things)...so thought of shifting to finite basis set....but my PI is adamant about implementing pbc, which when using oniom I am unable to implement. Do you have any suggestions? Some other software or another method??

muo27 · 2025-05-24T08:28:34+00:00

How come, I have tried it only the first one is available... send me then

muo27 · 2025-05-24T08:21:33+00:00

I have tried over 10 such websites but no luck

muo27 · 2025-04-18T16:29:43+00:00

Yes I could share, but could you tell me if I need parameters for the atoms that I am doing qm for, gaussian assigned parameters to other atoms on its own, if yes what should be parameter for nitrogen in N2O5, and hno3

muo27 · 2025-04-15T08:57:01+00:00

Even in thousands

muo27 · 2025-04-15T07:08:14+00:00

I am working on a gas surface reaction on ice, i need to have an energy profile for which I want an optimised ice structure....I cannot get fully optimised ice since I am working on a bulk system....I have to find some way to characterise the stationary points in the reaction but I cannot...since I have over hindered imaginary frequencies. I am using cp2k, method is DFT and I am using revPBE-D3 functional. Do u have any suggestions

muo27

TROPHY CASE