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In the second example "02-dmet-hchain" we have a 1D chain. in PyScf we can use cell.dimension = 1 for 1D systems
I test cell.dimension = 1 for 1D H Chain by set the exxdiv = 'ewald'.
It gives the same result as dimension = 3D with large vacume size for the KRHF and KCCSD calculations, but in the DMET part it doesn't give reasonable result ( Impurity Energy ) and it converged after 70 iteration.
Now my question is:
Can we use it for DMET calculation in general or not ?
If yes, what do we must do also add cell.dimension = 1 for it?
Thanks
The text was updated successfully, but these errors were encountered:
In the second example "02-dmet-hchain" we have a 1D chain. in PyScf we can use cell.dimension = 1 for 1D systems
I test cell.dimension = 1 for 1D H Chain by set the exxdiv = 'ewald'.
It gives the same result as dimension = 3D with large vacume size for the KRHF and KCCSD calculations, but in the DMET part it doesn't give reasonable result ( Impurity Energy ) and it converged after 70 iteration.
Now my question is:
Can we use it for DMET calculation in general or not ?
If yes, what do we must do also add cell.dimension = 1 for it?
Thanks
The text was updated successfully, but these errors were encountered: