Density from DF- and Local correlation methods

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8 months 2 weeks ago #653 by WanJ
Dear developers,

Hi,
I'd like to know is it possible to obtain the cc density with DF- and L- techniques, such as form DF-CCSDT and LCCSDT?

The using of dens=1 to produce the CCDENSITIES file from these methods will give errors:
Corrupted file VARS!
Variable dfipra_cor is missing!
Please run integ first!

Fatal error in drpa.
Program will stop.

If temporarily not, is it hopeful to see related features in the future?

Also, the older release like Sept 25, 2017 can produce CCDESNITIES at CCSD(T) level with dens=1, but the latest binary release Sept 25, 2017 instead outputs:
Derivatives are not implemented for approximate CC methods!

Is this an on-going code undating issue that would just influence the newer versions, then the use of CCSD(T) CCDENSITIES produced by the older release is still a reliable work-around?

Best regards.

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8 months 2 weeks ago #654 by kallay
CC densities are not available for the DF and local methods. CCSD(T) densities are also not available either with conventional nor with DF methods. Please see Sect. 6.2 for the methods for which analytic gradients and thus densities are implemented.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: WanJ

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8 months 2 weeks ago #655 by WanJ
Thank you for your reply.

Best wishes.

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