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coding-neededFor issues where we know the issue and need somebody to code the solution.For issues where we know the issue and need somebody to code the solution.featureExtends an existing Psi feature or develops a new one.Extends an existing Psi feature or develops a new one.scfInvolves general SCF: convergence algorithms, RHF/UHF/ROHF/CUHF...Involves general SCF: convergence algorithms, RHF/UHF/ROHF/CUHF...theoryRequires theoretical expertise in the tagged methods.Requires theoretical expertise in the tagged methods.
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There have been reports of troubled SCF optimizations from within @fevangelista's group. As an attempt to put these to rest, I'll be implementing EDIIS and making DIIS + EDIIS the default. DIIS + EDIIS is a standard SCF convergence technique, used to great effect by a certain code I'm not going to name. Welcome to 2021, Psi4.
Due to potential merge conflicts with #2225, that PR should come in first. Because this week is the target for 1.4, this is slated for 1.5. Pinging @jturney and @susilehtola as other interested parties.
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coding-neededFor issues where we know the issue and need somebody to code the solution.For issues where we know the issue and need somebody to code the solution.featureExtends an existing Psi feature or develops a new one.Extends an existing Psi feature or develops a new one.scfInvolves general SCF: convergence algorithms, RHF/UHF/ROHF/CUHF...Involves general SCF: convergence algorithms, RHF/UHF/ROHF/CUHF...theoryRequires theoretical expertise in the tagged methods.Requires theoretical expertise in the tagged methods.