CC question

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1 year 6 months ago #1347 by nuno
CC question was created by nuno
I have a question for the experts in CC.

Which is the better set of natural orbitals those obtained from CCSD/cc-pVTZ or from CCSDT/cc-pVDZ ? 
This is in the context of non-covalent interactions. 
 

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1 year 6 months ago #1348 by nagypeter
Replied by nagypeter on topic CC question
Hello!

Very hard to give advice without knowing any details. If I try to guess what you might need, I would suggest CCSDT/cc-pVDZ.
Best wishes,
Peter

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1 year 6 months ago #1349 by nuno
Replied by nuno on topic CC question
Your guess is what I had in mind.

I want to perform a charge decomposition analysis between two fragments. Energies are not so important. What I need is a good quality wavefunction so that electron transactions are properly accounted for.

Triple zeta is beyond the computational effort that I can afford hence the question.

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1 year 6 months ago #1350 by Nike
Replied by Nike on topic CC question
The answer depends on the system. If your system is the He atom or the Li+ ion, then CCSD and CCSDT are exactly the same (they are both equivalent to FCI for 2 electrons). So the bigger basis set will provide you more accuracy than the higher-order coupled cluster method.

In general though, DZ basis sets are not considered very accurate on their own.

I don't know what your system is, but in my applications it would be more accurate to do CCSD/cc-pVDZ and CCSD/cc-pVTZ and then do a (DZ,TZ)->CBS extrapolation, than to do CCSDTQP/cc-pVDZ or even FCI/cc-pVDZ on its own.

However, since you say that TZ is beyond the effort that you can afford, everything that I said is moot. You can do CCSDT/cc-pVDZ and say that you didn't try CCSD/cc-pVTZ because it was too expensive.

Also, since this question isn't about MRCC, you might find more answers at MMSE: mattermodeling.stackexchange.com/ with the "coupled cluster" tag. There's now more than 6100 users there!

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1 year 5 months ago - 1 year 5 months ago #1351 by nuno
Replied by nuno on topic CC question
What I have is something more in the real world such as CH3Br...NH3.

In addition as I've said I'm not looking for energies, I want to examine the chemical bond. 
Last edit: 1 year 5 months ago by nuno.

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