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
