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CC question
- nuno
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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.
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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- nagypeter
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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
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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- nuno
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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.
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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- Nike
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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!
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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- nuno
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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.
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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