« first day (991 days earlier)      last day (409 days later) » 

4:48 PM
posted on March 13, 2023 by jkerkhof

I was running a harmonic frequency calculation using B3LYP-D3(BJ) with C-PCM. The CPSCF steps failed to complete with the error message as follows: … Calculating MO derivatives via CPSCF CPSCF will be done in 2 segments to save memory. Computing fast CPCM-SWIG hessian. Computing fast CPCM-SWIG hessian. 1 0 96 0.247260 0.005973 2 0 96

 
 
3 hours later…
7:23 PM
.
 

« first day (991 days earlier)      last day (409 days later) »