|
Size: 1544
Comment:
|
Size: 1127
Comment:
|
| Deletions are marked like this. | Additions are marked like this. |
| Line 38: | Line 38: |
| You can download basis set from EMSL basis set exchange (https://www.basissetexchange.org/). You should output basis set as Gaussian 94 format and save it in a file. Then you can use a small garget named "convert_basis.py" in source/tools directory to convert basis set into BDF internal format. A small tip is that python could not recognize "D+" or "D-", you should change them into "E+" or "E-". Moreover, four stars as "****" should be appended above the line of first atom. Otherwise, the first atom will be missed. {{{ $ convert_basis.py -f bdf input > output }}} |
You can download basis set from EMSL basis set exchange (https://www.basissetexchange.org/). You should output basis set as BDF format and save it in a file. |
Define your own basis set
Example of basis format (6-31G basis):
****
H 1 0
S 4 2
18.73113700
2.82539370
0.64012170
0.16127780
0.03349460 0.00000000
0.23472695 0.00000000
0.81375733 0.00000000
0.00000000 1.00000000
****
Li 3 1
S 10 3
642.41892000
96.79851500
22.09112100
6.20107030
1.93511770
0.63673580
2.32491840
0.63243060
0.07905340
0.03596200
0.00214260 0.00000000 0.00000000
...To use your own basis that is not included in the bdf-pkg/basis_library, you can create a file XXX containing your basis in the same directory of the input and run script , and then you can just specify the basis in COMPASS like the normal basis by the name XXX.
Download basis set from EMSL basis set exchange and convert to BDF basis set format
You can download basis set from EMSL basis set exchange (https://www.basissetexchange.org/). You should output basis set as BDF format and save it in a file.