Author Topic: CC2/ADC(2) convergence problems for excited states  (Read 2222 times)

janwahl

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CC2/ADC(2) convergence problems for excited states
« on: May 21, 2014, 01:13:25 pm »
Hello,

i have some convergence problems of the excited states for a medium sized molecule using CC2 or ADC(2). The results of a PES scan along a torsional coordinate of this molecule show, that for some points, the excited states (10 in total) seemed to be not fully converged (at these points, the excitation energies for some states is increasing/deacreasing).  As a work-around, i wanted to increase the thresholds for the convergence of the excited states/scf. My question is now, which of the thresholds (SCF and/or ADC(2)/CC2) should be increased?

Thanks

Jan

christof.haettig

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Re: CC2/ADC(2) convergence problems for excited states
« Reply #1 on: September 25, 2015, 02:30:10 pm »
What threshold is used for which equation is described in the manual.