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Initial Guess

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8 years 5 months ago #268 by ccqc
Initial Guess was created by ccqc
In CFour/Aces, providing an initial density (using den.dat from a previous computation) skips the core hamiltonian guess. Is there a way to specify the starting density in MRCC?

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  • kallay
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  • Mihaly Kallay
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8 years 5 months ago #269 by kallay
Replied by kallay on topic Initial Guess
To restart the SCF from the densities computed in a previous calculation you should set scfiguess=restart. You need the SCFDENSITIES file for the restart.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: ccqc

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