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Hi Mike,

Thanks for your advice about using the MDET block for the N2 example. I did as you suggested and saw a qualitative lowering in energy so that I now get a value similar to the author's. Now, I am testing this with other systems.

Andrew

As a follow-up question, I was wondering if there is any evidence of an atomic calculation successfully using multiconfigurational wave functions, either with or without Gaussian basis sets. I am curious to see if the latest version of CASINO is reading these particular wave functions correctly, or ...

Dear Mike,

Thank you for your prompt response and attention.

Regards,
Andrew

I found the directory in CASINO for the GAMESS example, and I followed the author's examples for N2 in which he did a VMC for a HF trial wave function and another VMC for a MCSCF wave function. The VMC energy that I received using the HF wave function was consistent with his, but the VMC for the MCS...