EOM-CCSD converged to zero excitation energy

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  • Karol Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi,
You have several options:
1.) Please change the diis length (by default diis is set equal to 5). You may want to use longer diis cycle length (please use "diis 10" in the tce input group). One thing to remember is that eomsol 2 starts from the CIS vectors (in some cases this may be a crude approximation).
2.) If 1.) doesn't work please switch to the other type of the solver ("eomsol 1"). "eomsol 1" is more memory thirsty but uses different type of initial guesses.

Let me know how it works.
Best,
Karol


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