So I am attempting to run Excited-State Polarizability calculations, and I came across some curious results.
I've attached three separate files....no wait I'm sorry I guess the forum isn't letting me attach multiple files?
Whatever - anyway the file I do have attached is for a calculation of H2 under CIS/aug-cc-pVDZ.
Assuming I am using the correct input for a calculation of an excited state polarizability term in CIS,
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**WAVE FUNCTIONS .HF **RESPONSE .TDA *CUBIC .DOUBLE RESIDUE .DIPLNZ
(1) the polarizability element is a negative value (-114.4)
(2) there are multiple warnings pointing out that the RSPVEC have not converged
While my questions will be the same regardless, I will also mention that the other two files I was planning to upload were of H2O at:
-- aug-cc-pVDZ (which also gave a negative polarizability element and had RSPVEC convergence failure)
-- and again at cc-pVDZ (which now gave a positive polarizability element but still had the same convergence troubles)
So my first question is....is the negative excited state polarizability correct? I thought that they could only be positive for the diagonal elements? Is there something I am doing wrong in my input?
And would you happen to know the reason why my RSPVECs are not converging like they should? I've tested this geometry and model chemistry on another QM package and it converges just fine, so is there some keyword I am omitting?
Thanks so much,