A List of Available Basis Sets¶
QUICK-20.06 is currently equipped with following basis sets.
STO-3G
3-21G
6-31G
6-31G*
6-31G**
6-311G
6-311G(d,p)
6-311G*
6-311G**
cc-pVDZ
Note 1: We follow the same basis set names reported in basis set exchange web page.
Note 2: Current version of QUICK ERI engine only support basis functions upto f. Therefore, energy calculations with g functions and above, gradient calculations with g functions and above are not possible.
Adding a Basis Set into QUICK¶
In addition to above basis sets, it is also possible to add a basis set into QUICK by yourself. In order to do so, you should download a basis set from basis set exchange web page in Gaussian software format and save it into your basis folder. Then, link this basis set to QUICK by updating the basis_link file inside the basis folder. The basis_link file contains a table in the following format.
_________________________________________________________________________
| Keyword | Filename |
|-------------------------------------------------------------------------|
| #STO-3G | STO-3G.BAS |
| #3-21G | 3-21G.BAS |
| #6-31G | 6-31G.BAS |
| #6-31G* | 6-31GS.BAS |
| #6-31G** | 6-31GSS.BAS |
| #6-311G | 6-311G.BAS |
| #6-311G(d,p) | 6-311GDP.BAS |
| #6-311G* | 6-311GS.BAS |
| #6-311G** | 6-311GSS.BAS |
| #cc-pVDZ | CC-PVDZ.BAS |
| #cc-pVTZ | CC-PVTZ.BAS |
|_________________________________________________________________________|
You should update this table by adhering to the rules below.
- Add a keyword for your basis set. This must be followed by a single space and ‘#’ character.
- Keyword size must be less than 32 characters.
- Filename must start at 24th position of the line and must not be longer than 36 characters.
- DO NOT CHANGE THE TABLE/COLUMN WIDTH! VERTICAL BORDERS MUST REMAIN THE SAME.