This is only the TZP basis set,the rc is found by the former running with DZP basis.In the *.out there is information about the basis.You can check the output file.
2011/7/2 Hongyi Zhao <[email protected]> > On 07/01/2011 03:02 PM, Robin H wrote: > >> %block PAO.Basis >> C 2 >> n=2 0 3 >> 4.088 3.347 3.002 >> 1.000 1.000 1.000 >> n=2 1 3 P 1 >> 4.870 3.347 3.002 >> 1.000 1.000 1.000 >> H 1 >> n=1 0 3 P 1 >> 4.593 3.713 3.002 >> 1.000 1.000 1.000 >> %endblock PAO.Basis >> > > Could you please give me some hints on the above block? How you obtain the > corresponding values for them? > > Regards > > -- > Hongyi Zhao <[email protected]> > Institute of Semiconductors, Chinese Academy of Sciences > GnuPG DSA: 0xD108493 >
