Davidson size-consistency correction in RAS

feature-request
1

By properly defining ras1, ras2 and ras3, I’m now able to perform MRCISD calculation using PSI4. But there is no Davidson size-consistency correction energy printed. Is there any API or interface in PSI4 which can read in CI coefficients in detci and calculate the Davidson size-consistency correction energy?

If there is no such API or interface, maybe I should write several lines of code to deal with this. But identifying CAS configurations among all MRCISD configurations still requires some tedious work.

Thank you!

2

It doesn’t look like detci has a Davidson size-consistency correction implemented.

While we welcome contributions, the detci code is rather old and difficult to work with, so be warned that it’s probably going to be less easy than you think. Feel free to hop on the Psi4 Slack space if you need any technical assistance.

3

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