Does BrianQC support GPU acceleration for CDFT-CI calculations?
The Q-Chem 7.0 manual says in Section 4.3.1:
It should be noted that many special features (e.g. dual-basis SCF, CDFT, etc.) based on Q-Chem’s old SCF code are not yet supported in GEN_SCFMAN.
However, I couldn’t find a clear statement on whether BrianQC supports both the old and new SCF engines, or only GEN_SCFMAN. The release note mentioning BrianQC and GEN_SCFMAN = FALSE is also a bit unclear to me.
Has anyone tried running CDFT-CI with BrianQC, or could clarify whether this is supported?
I do not know for sure. However, that statement in the manual strongly suggests that the old SCF code is not supported by BrianQC. The $rem variable GEN_SCFMAN controls whether the old (=FALSE) or new (=TRUE) code is used. For the new code, you should see this title block:
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General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
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that does not appear for the old SCF code. In this way, you can decipher which features still use the old code.