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RO-DFT triplet state SCF convergency problem

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Author Post
Member
Registered: Feb 2017
Posts: 1
I'm trying to perform RO-DFT single point calculation of T1-state for closed shell system.
I'm starting from ground state SCF, then unrestricted T1 SCF procedure and finally RO-DFT using previous results as initial guess at each step.
For some reason all the RO-DFT SCF procedures are failed to converge (I changed number of SCF cycles to 128):

121 -2693.2260184191 9.93E-05 Line search: overstep
122 -2693.2260184191 9.93E-05 Line search: overstep
123 -2693.2260184191 9.93E-05 Line search: overstep
124 -2693.2260184191 9.93E-05 Line search: overstep
125 -2693.2260184191 9.93E-05 Line search: overstep
126 -2693.2260184191 9.93E-05 Line search: overstep
127 -2693.2260184191 9.93E-05 Line search: overstep

SCF convergence criteria has its default value: "SCF converges when RMS gradient is below 1.0E-05"

Another strange thing is that I can't switch SCF algorithm for RO-DFT calculations.
I tried to use SCF_ALGORITHM DIIS_GDM or just DIIS, but in out-file I can see only following:
"
A restricted hybrid HF-DFT SCF calculation will be
performed using Geometric Direct Minimization
"

BR, Alexey.
Member
Registered: Sep 2007
Posts: 58
Hi Alexey,

Thank you for reporting this issue. Could you please tell me what version of Q-Chem used and provide the input and output files?

Thank you

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