TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: janwahl on May 21, 2014, 01:13:25 PM

Title: CC2/ADC(2) convergence problems for excited states
Post by: janwahl 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

Title: Re: CC2/ADC(2) convergence problems for excited states
Post by: christof.haettig on September 25, 2015, 02:30:10 PM

What threshold is used for which equation is described in the manual.