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ECPs @LCCSD(T)

chburger
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9 years 6 months ago #36 by chburger

ECPs @LCCSD(T) was created by chburger

ECPs can be used together with Molpro, but as it seems only for normal CC methods.
Is it possible to do this for local CC methods, e.g. LCCSD(T)?

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kallay
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Mihaly Kallay

9 years 6 months ago #37 by kallay

Replied by kallay on topic ECPs @LCCSD(T)

ECPs are currently not implemented in mrcc. Since the local CC methods are not available together with molpro, ECPs cannot be used in local CC calculations.

Best regards,
Mihaly Kallay

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chburger
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9 years 6 months ago #38 by chburger

Replied by chburger on topic ECPs @LCCSD(T)

Thanks alot! I reckon the same goes for DKH?

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kallay
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Mihaly Kallay

9 years 6 months ago #39 by kallay

Replied by kallay on topic ECPs @LCCSD(T)

Yes, exactly the same.

Best regards,
Mihaly Kallay

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ECPs @LCCSD(T)

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