Hi,
The folowing was found to be a good basis for CNT calculations.
%block PAO.Basis
C 3 -0.0671
0 2 E 37.7993 5.9570
7.35211218440568 4.86544155511571
1.00000000000000 1.00000000000000
1 2 E 37.1931 3.4222
7.67179628290414 3.04785080450208
1.00000000000000 1.00000000000000
2 1 E 47.1819 0.0109
5.12166197009186
1.00000000000000
%endblock PAO.Basis
You may please test it. regards. mousumi
> Dear all,
>
> I am looking for C basis for nanotubes for reference.
> Could anybody help me?
>
> Thank you in advance.
>
> Best regard,
> Youngki
