TURBOMOLE Users Forum

TURBOMOLE Modules => Ricc2 => Topic started by: lasermichel on August 31, 2007, 12:29:23 PM

Title: crash of cc2 module in transition state search
Post by: lasermichel on August 31, 2007, 12:29:23 PM

Dear all,

during the TS optimization (RICC2) the first steps are done with CC2 energy corrections as seen in the output of energies. However after a few steps, RICC2 stops to work and the subsequent steps are shown only with DSCF energy output. No error messages are produced. The statpt optimization still works, but without CC2 correction. Do you have any ideas to solve this problem?

Thanks for your help

Michael

Title: Re: crash of cc2 module in transition state search
Post by: turbomaster on September 21, 2007, 11:29:58 PM

Hi

its hard to answer without seeing the calculation. Many things could go wrong ... Did you look
at ricc2 output from the iteration that it failed?