ExtraBasis Keyword
Last Update:
12/31/2000
| Description |
This keyword indicates that additional basis functions are to be added to the basis set specified in the route section for the calculation. These basis functions appear in a separate section in the input stream, using any of the valid formats (which are described in detail in the discussion of the Gen keyword).
| Related Keywords |
| Examples |
The following job uses the 6-31G(d,p) basis set along with an additional (diffuse) function on all of the carbon atoms:
# HF/6-31G(d,p) ExtraBasis ...
title section
molecule specification C 0
SP 1 1.00 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 ****
The following job uses the 6-311G(d,p) basis set for Cr and the 6-31G(d,p) for all other atoms (Cr is not present in 6-31G):
# HF/6-31G(d,p) ExtraBasis ...
title section
molecule specification
Cr 0 6-311G(d,p) ****