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FCI using MRCC

manisha
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1 year 4 months ago - 1 year 4 months ago #1362 by manisha

FCI using MRCC was created by manisha

Hi All,I need to benchmark my calculations using FCI. I have used it for various molecules but I am unable to fetch my calculation of HF with FCI. I am getting an insufficient memory error code with it. I just want to confirm if it is duable for HF or not?

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Last edit: 1 year 4 months ago by manisha.

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kallay
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Mihaly Kallay

1 year 4 months ago #1363 by kallay

Replied by kallay on topic FCI using MRCC

It is too large for a full CI. You should use some high-order CC method as benchmark, e.g., CCSD(Q), CCSDTQ, or CCSDTQP.

Best regards,
Mihaly Kallay

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manisha
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1 year 4 months ago #1364 by manisha

Replied by manisha on topic FCI using MRCC

upto how many electron full CI works

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kallay
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Mihaly Kallay

1 year 4 months ago #1365 by kallay

Replied by kallay on topic FCI using MRCC

A 10-electron molecule is not a problem, but the basis set you are using is too large. E.g., cc-pVTZ is probably feasible.

Best regards,
Mihaly Kallay

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