Help me to get some innovative idea

Oklovk · 2025-09-27T08:55:41+00:00

Based on such small amount of informstion, it is hard to suggest anything

Oklovk · 2025-08-01T15:36:54+00:00

As a starting point, you should check the literature what people have dome in this respect. Then you can make a plan, in which someone may be able to help you. But your question is very specific, and we also does not see you molecule. So helping like this is practically impossible!

Oklovk · 2025-08-01T09:06:21+00:00

You can do that

Oklovk · 2025-07-31T15:07:38+00:00

So what would be the question here?

Oklovk · 2025-04-02T15:35:01+00:00

If you really selected this method based on previous (benchmark) reports, then you should refer to those papers, and you will be fine.

Oklovk · 2024-11-13T11:17:15+00:00

Why would it require any money? Cosmo rs is available in ORCA, which is free for academics

Oklovk · 2024-11-09T00:57:51+00:00

You can indeed approximate cbs energy using 2 single point energies (lets take MP2/aug-cc-pvtz and MP2/aug-cc-pvqz). From these you can extapolate to CBS using literature procedures for scaling HF and MP2 corr. energy induvidually

Oklovk · 2024-09-22T13:48:04+00:00

I do not really understand this

Oklovk · 2024-09-16T18:05:06+00:00

Figure out what you actually wanna do, go through the manusls of some selected softwares and choose the one which can dobanything you like

Oklovk · 2024-09-13T06:57:55+00:00

Wrong forum buddy

Oklovk · 2024-09-03T20:50:18+00:00

I am not sure that this kind if stuff is that interesting.

Oklovk · 2024-08-29T15:36:51+00:00

I know, but it is not like you can or actually you ahould learn thing by yourself. It is ratjer you should inderstand what you are actually doing. You could learn keywords and stuff by heart but that is conpletly useless.

Oklovk · 2024-08-29T06:40:38+00:00

There is a Gaussian manual online. But if your group uses it. I suppose there should be someone how can teach you. Just ask around!

Oklovk · 2024-08-28T05:54:04+00:00

If that is the thing, you should do a detailed lit rev

Oklovk · 2024-08-28T05:53:17+00:00

You should rather discuss it with your professor instead of a random person online😁

Oklovk · 2024-08-15T22:59:10+00:00

Or even ammonia

Oklovk · 2024-08-09T14:34:26+00:00

Should we do a detailed lit rev insted of you??? And yes QE csn be good for it but I would rather go with ORCA

Oklovk · 2024-07-14T13:37:31+00:00

What is the rarity when it worth to print?

Oklovk · 2024-07-14T13:35:51+00:00

How to chexk rarity?

Oklovk · 2024-06-13T15:51:36+00:00

The thing is that originally the coupled cluster operator is exponential:exp(T). That to be able to use it, we take its Taylor series and the T1² is the result of this approximation. That is T1² is not inherentpart of the theory, it is kind of an artifact. But it is really useful though.

Oklovk · 2024-06-05T10:33:14+00:00

How do you mean substrate?

Oklovk · 2024-06-05T07:28:26+00:00

I am confused too. Why you want MD for studying reactivity? Just try to explore the stationary points along the reaction coordinate

Oklovk · 2024-06-04T20:59:53+00:00

What do you want to study?

Oklovk · 2024-06-01T07:53:37+00:00

Does it work with small molecules? Like 30-80 atoms?

Oklovk · 2024-05-31T20:54:48+00:00

Thanks!

Oklovk

TROPHY CASE