The basis set data files in this directory are derived from the
Basis Set Exchange (BSE) using the
basis_set_exchange Python package (v0.9+).
Download date: February 11, 2026 Element coverage: H–Kr (Z=1–36) where defined for each basis set
Files use the QCSchema JSON format as defined by the MolSSI QCSchema project.
| File | Basis Set | Elements | Reference |
|---|---|---|---|
sto-3g.json |
STO-3G | 36 (H–Kr) | Hehre et al., JCP 51, 2657 (1969) |
sto-6g.json |
STO-6G | 36 (H–Kr) | Hehre et al., JCP 51, 2657 (1969) |
3-21g.json |
3-21G | 36 (H–Kr) | Binkley et al., JACS 102, 939 (1980) |
6-31g.json |
6-31G | 36 (H–Kr) | Hehre et al., JCP 56, 2257 (1972) |
6-31g_st.json |
6-31G* | 36 (H–Kr) | Hariharan & Pople, TCA 28, 213 (1973) |
6-31g_ss.json |
6-31G** | 36 (H–Kr) | Hariharan & Pople, TCA 28, 213 (1973) |
6-31+g_st.json |
6-31+G* | 18 (H–Ar) | Clark et al., JCC 4, 294 (1983) |
6-31++g_ss.json |
6-31++G** | 18 (H–Ar) | Clark et al., JCC 4, 294 (1983) |
6-311g.json |
6-311G | 26 | McLean & Chandler, JCP 72, 5639 (1980) |
6-311g_st.json |
6-311G* | 26 | McLean & Chandler, JCP 72, 5639 (1980) |
6-311g_ss.json |
6-311G** | 26 | McLean & Chandler, JCP 72, 5639 (1980) |
6-311+g_st.json |
6-311+G* | 20 (H–Ca) | McLean & Chandler, JCP 72, 5639 (1980) |
6-311+g_ss.json |
6-311+G** | 20 (H–Ca) | McLean & Chandler, JCP 72, 5639 (1980) |
6-311++g_ss.json |
6-311++G** | 19 | McLean & Chandler, JCP 72, 5639 (1980) |
| File | Basis Set | Elements | Reference |
|---|---|---|---|
cc-pvdz.json |
cc-pVDZ | 35 (H–Kr, excl. K) | Dunning, JCP 90, 1007 (1989) |
cc-pvtz.json |
cc-pVTZ | 35 (H–Kr, excl. K) | Dunning, JCP 90, 1007 (1989) |
cc-pvqz.json |
cc-pVQZ | 35 (H–Kr, excl. K) | Dunning, JCP 90, 1007 (1989) |
cc-pv5z.json |
cc-pV5Z | 35 (H–Kr, excl. K) | Dunning, JCP 90, 1007 (1989) |
aug-cc-pvdz.json |
aug-cc-pVDZ | 34 (H–Kr, excl. K,Ca) | Kendall et al., JCP 96, 6796 (1992) |
aug-cc-pvtz.json |
aug-cc-pVTZ | 34 (H–Kr, excl. K,Ca) | Kendall et al., JCP 96, 6796 (1992) |
aug-cc-pvqz.json |
aug-cc-pVQZ | 34 (H–Kr, excl. K,Ca) | Kendall et al., JCP 96, 6796 (1992) |
aug-cc-pv5z.json |
aug-cc-pV5Z | 34 (H–Kr, excl. K,Ca) | Kendall et al., JCP 96, 6796 (1992) |
| File | Basis Set | Elements | Reference |
|---|---|---|---|
def2-svp.json |
def2-SVP | 36 (H–Kr) | Weigend & Ahlrichs, PCCP 7, 3297 (2005) |
def2-svpd.json |
def2-SVPD | 36 (H–Kr) | Rappoport & Furche, JCP 133, 134105 (2010) |
def2-tzvp.json |
def2-TZVP | 36 (H–Kr) | Weigend & Ahlrichs, PCCP 7, 3297 (2005) |
def2-tzvpd.json |
def2-TZVPD | 36 (H–Kr) | Rappoport & Furche, JCP 133, 134105 (2010) |
def2-tzvpp.json |
def2-TZVPP | 36 (H–Kr) | Weigend & Ahlrichs, PCCP 7, 3297 (2005) |
def2-tzvppd.json |
def2-TZVPPD | 36 (H–Kr) | Rappoport & Furche, JCP 133, 134105 (2010) |
def2-qzvp.json |
def2-QZVP | 36 (H–Kr) | Weigend & Ahlrichs, PCCP 7, 3297 (2005) |
def2-qzvpd.json |
def2-QZVPD | 36 (H–Kr) | Rappoport & Furche, JCP 133, 134105 (2010) |
def2-qzvpp.json |
def2-QZVPP | 36 (H–Kr) | Weigend & Ahlrichs, PCCP 7, 3297 (2005) |
def2-qzvppd.json |
def2-QZVPPD | 36 (H–Kr) | Rappoport & Furche, JCP 133, 134105 (2010) |
| File | Basis Set | Elements | Reference |
|---|---|---|---|
cc-pvtz-jkfit.json |
cc-pVTZ-JKFIT | 16 (H–Ar, partial) | Weigend, PCCP 4, 4285 (2002) |
cc-pvqz-jkfit.json |
cc-pVQZ-JKFIT | 16 (H–Ar, partial) | Weigend, PCCP 4, 4285 (2002) |
cc-pv5z-jkfit.json |
cc-pV5Z-JKFIT | 16 (H–Ar, partial) | Weigend, PCCP 4, 4285 (2002) |
def2-universal-jkfit.json |
def2-UNIVERSAL-JKFIT | 36 (H–Kr) | Weigend, PCCP 8, 1057 (2006) |
cc-pvdz-rifit.json |
cc-pVDZ-RIFIT | 24 | Weigend et al., JCP 116, 3175 (2002) |
cc-pvtz-rifit.json |
cc-pVTZ-RIFIT | 34 | Weigend et al., JCP 116, 3175 (2002) |
cc-pvqz-rifit.json |
cc-pVQZ-RIFIT | 34 | Weigend et al., JCP 116, 3175 (2002) |
cc-pv5z-rifit.json |
cc-pV5Z-RIFIT | 34 | Weigend et al., JCP 116, 3175 (2002) |
def2-svp-rifit.json |
def2-SVP-RIFIT | 36 (H–Kr) | Weigend, PCCP 8, 1057 (2006) |
def2-tzvp-rifit.json |
def2-TZVP-RIFIT | 36 (H–Kr) | Weigend, PCCP 8, 1057 (2006) |
def2-qzvp-rifit.json |
def2-QZVP-RIFIT | 26 | Weigend, PCCP 8, 1057 (2006) |
The Basis Set Exchange is maintained by the Molecular Sciences Software Institute (MolSSI). If you use these basis sets, please cite:
B.P. Pritchard, D. Altarawy, B. Didier, T.D. Gibson, T.L. Windus, “A New Basis Set Exchange: An Open, Up-to-date Resource for the Molecular Sciences Community”, J. Chem. Inf. Model. 59, 4814-4820 (2019). DOI: 10.1021/acs.jcim.9b00725
Basis sets were downloaded using scripts/download_basis_sets.py which uses
the basis_set_exchange Python package. To re-download or update:
pip install basis_set_exchange
python scripts/download_basis_sets.py