# Auxiliary Basis Sets

Auxiliary basis set defaults in PSI4
Basis Family | Orbital basis | JK auxiliary basis | MP2 auxiliary basis | DUAL auxiliary basis
--- | --- | --- | --- | ---
cc-pVDZ | cc-pvdz | cc-pvdz-jkfit | cc-pvdz-ri | —
cc-pV(D+d)Z | cc-pv_dpd_z | cc-pvdz-jkfit | cc-pvdz-ri | —
cc-pCVDZ | cc-pcvdz | — | — | —
cc-pCV(D+d)Z | cc-pcv_dpd_z | — | — | —
cc-pwCVDZ | cc-pwcvdz | — | cc-pwcvdz-ri | —
cc-pwCV(D+d)Z | cc-pwcv_dpd_z | — | cc-pwcvdz-ri | —
aug-cc-pVDZ | aug-cc-pvdz | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | aug-cc-pvdz-dual
aug-cc-pV(D+d)Z | aug-cc-pv_dpd_z | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
aug-cc-pCVDZ | aug-cc-pcvdz | — | — | —
aug-cc-pCV(D+d)Z | aug-cc-pcv_dpd_z | — | — | —
aug-cc-pwCVDZ | aug-cc-pwcvdz | — | aug-cc-pwcvdz-ri | —
aug-cc-pwCV(D+d)Z | aug-cc-pwcv_dpd_z | — | aug-cc-pwcvdz-ri | —
heavy-aug-cc-pVDZ | heavy-aug-cc-pvdz | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
heavy-aug-cc-pV(D+d)Z | heavy-aug-cc-pv_dpd_z | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
heavy-aug-cc-pCVDZ | heavy-aug-cc-pcvdz | — | — | —
heavy-aug-cc-pCV(D+d)Z | heavy-aug-cc-pcv_dpd_z | — | — | —
heavy-aug-cc-pwCVDZ | heavy-aug-cc-pwcvdz | — | heavy-aug-cc-pwcvdz-ri | —
heavy-aug-cc-pwCV(D+d)Z | heavy-aug-cc-pwcv_dpd_z | — | heavy-aug-cc-pwcvdz-ri | —
jun-cc-pVDZ | jun-cc-pvdz | jun-cc-pvdz-jkfit | jun-cc-pvdz-ri | —
jun-cc-pV(D+d)Z | jun-cc-pv_dpd_z | jun-cc-pvdz-jkfit | jun-cc-pvdz-ri | —
jun-cc-pCVDZ | jun-cc-pcvdz | — | — | —
jun-cc-pCV(D+d)Z | jun-cc-pcv_dpd_z | — | — | —
jun-cc-pwCVDZ | jun-cc-pwcvdz | — | jun-cc-pwcvdz-ri | —
jun-cc-pwCV(D+d)Z | jun-cc-pwcv_dpd_z | — | jun-cc-pwcvdz-ri | —
d-aug-cc-pVDZ | d-aug-cc-pvdz | — | — | —
d-aug-cc-pCVDZ | d-aug-cc-pcvdz | — | — | —
d-aug-cc-pwCVDZ | d-aug-cc-pwcvdz | — | — | —
cc-pVDZ-DK | cc-pvdz-dk | — | — | —
cc-pCVDZ-DK | cc-pcvdz-dk | — | — | —
aug-cc-pVDZ-DK | aug-cc-pvdz-dk | — | — | —
aug-cc-pCVDZ-DK | aug-cc-pcvdz-dk | — | — | —
heavy-aug-cc-pVDZ-DK | heavy-aug-cc-pvdz-dk | — | — | —
heavy-aug-cc-pCVDZ-DK | heavy-aug-cc-pcvdz-dk | — | — | —
cc-pVTZ | cc-pvtz | cc-pvtz-jkfit | cc-pvtz-ri | cc-pvtz-dual
cc-pV(T+d)Z | cc-pv_tpd_z | cc-pvtz-jkfit | cc-pvtz-ri | —
cc-pCVTZ | cc-pcvtz | — | — | —
cc-pCV(T+d)Z | cc-pcv_tpd_z | — | — | —
cc-pwCVTZ | cc-pwcvtz | — | cc-pwcvtz-ri | —
cc-pwCV(T+d)Z | cc-pwcv_tpd_z | — | cc-pwcvtz-ri | —
aug-cc-pVTZ | aug-cc-pvtz | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | aug-cc-pvtz-dual
aug-cc-pV(T+d)Z | aug-cc-pv_tpd_z | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
aug-cc-pCVTZ | aug-cc-pcvtz | — | — | —
aug-cc-pCV(T+d)Z | aug-cc-pcv_tpd_z | — | — | —
aug-cc-pwCVTZ | aug-cc-pwcvtz | — | aug-cc-pwcvtz-ri | —
aug-cc-pwCV(T+d)Z | aug-cc-pwcv_tpd_z | — | aug-cc-pwcvtz-ri | —
heavy-aug-cc-pVTZ | heavy-aug-cc-pvtz | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | heavy-aug-cc-pvtz-dual
heavy-aug-cc-pV(T+d)Z | heavy-aug-cc-pv_tpd_z | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
heavy-aug-cc-pCVTZ | heavy-aug-cc-pcvtz | — | — | —
heavy-aug-cc-pCV(T+d)Z | heavy-aug-cc-pcv_tpd_z | — | — | —
heavy-aug-cc-pwCVTZ | heavy-aug-cc-pwcvtz | — | heavy-aug-cc-pwcvtz-ri | —
heavy-aug-cc-pwCV(T+d)Z | heavy-aug-cc-pwcv_tpd_z | — | heavy-aug-cc-pwcvtz-ri | —
jun-cc-pVTZ | jun-cc-pvtz | jun-cc-pvtz-jkfit | jun-cc-pvtz-ri | —
jun-cc-pV(T+d)Z | jun-cc-pv_tpd_z | jun-cc-pvtz-jkfit | jun-cc-pvtz-ri | —
jun-cc-pCVTZ | jun-cc-pcvtz | — | — | —
jun-cc-pCV(T+d)Z | jun-cc-pcv_tpd_z | — | — | —
jun-cc-pwCVTZ | jun-cc-pwcvtz | — | jun-cc-pwcvtz-ri | —
jun-cc-pwCV(T+d)Z | jun-cc-pwcv_tpd_z | — | jun-cc-pwcvtz-ri | —
may-cc-pVTZ | may-cc-pvtz | may-cc-pvtz-jkfit | may-cc-pvtz-ri | —
may-cc-pV(T+d)Z | may-cc-pv_tpd_z | may-cc-pvtz-jkfit | may-cc-pvtz-ri | —
may-cc-pCVTZ | may-cc-pcvtz | — | — | —
may-cc-pCV(T+d)Z | may-cc-pcv_tpd_z | — | — | —
may-cc-pwCVTZ | may-cc-pwcvtz | — | may-cc-pwcvtz-ri | —
may-cc-pwCV(T+d)Z | may-cc-pwcv_tpd_z | — | may-cc-pwcvtz-ri | —
d-aug-cc-pVTZ | d-aug-cc-pvtz | — | — | —
d-aug-cc-pCVTZ | d-aug-cc-pcvtz | — | — | —
d-aug-cc-pwCVTZ | d-aug-cc-pwcvtz | — | — | —
cc-pVTZ-DK | cc-pvtz-dk | — | — | —
cc-pCVTZ-DK | cc-pcvtz-dk | — | — | —
cc-pwCVTZ-DK | cc-pwcvtz-dk | — | — | —
aug-cc-pVTZ-DK | aug-cc-pvtz-dk | — | — | —
aug-cc-pCVTZ-DK | aug-cc-pcvtz-dk | — | — | —
aug-cc-pwCVTZ-DK | aug-cc-pwcvtz-dk | — | — | —
heavy-aug-cc-pVTZ-DK | heavy-aug-cc-pvtz-dk | — | — | —
heavy-aug-cc-pCVTZ-DK | heavy-aug-cc-pcvtz-dk | — | — | —
heavy-aug-cc-pwCVTZ-DK | heavy-aug-cc-pwcvtz-dk | — | — | —
cc-pVQZ | cc-pvqz | cc-pvqz-jkfit | cc-pvqz-ri | cc-pvqz-dual
cc-pV(Q+d)Z | cc-pv_qpd_z | cc-pvqz-jkfit | cc-pvqz-ri | —
cc-pCVQZ | cc-pcvqz | — | — | —
cc-pCV(Q+d)Z | cc-pcv_qpd_z | — | — | —
cc-pwCVQZ | cc-pwcvqz | — | cc-pwcvqz-ri | —
cc-pwCV(Q+d)Z | cc-pwcv_qpd_z | — | cc-pwcvqz-ri | —
aug-cc-pVQZ | aug-cc-pvqz | aug-cc-pvqz-jkfit | aug-cc-pvqz-ri | aug-cc-pvqz-dual
aug-cc-pV(Q+d)Z | aug-cc-pv_qpd_z | aug-cc-pvqz-jkfit | aug-cc-pvqz-ri | —
aug-cc-pCVQZ | aug-cc-pcvqz | — | — | —
aug-cc-pCV(Q+d)Z | aug-cc-pcv_qpd_z | — | — | —
aug-cc-pwCVQZ | aug-cc-pwcvqz | — | aug-cc-pwcvqz-ri | —
aug-cc-pwCV(Q+d)Z | aug-cc-pwcv_qpd_z | — | aug-cc-pwcvqz-ri | —
heavy-aug-cc-pVQZ | heavy-aug-cc-pvqz | heavy-aug-cc-pvqz-jkfit | heavy-aug-cc-pvqz-ri | heavy-aug-cc-pvqz-dual
heavy-aug-cc-pV(Q+d)Z | heavy-aug-cc-pv_qpd_z | heavy-aug-cc-pvqz-jkfit | heavy-aug-cc-pvqz-ri | —
heavy-aug-cc-pCVQZ | heavy-aug-cc-pcvqz | — | — | —
heavy-aug-cc-pCV(Q+d)Z | heavy-aug-cc-pcv_qpd_z | — | — | —
heavy-aug-cc-pwCVQZ | heavy-aug-cc-pwcvqz | — | heavy-aug-cc-pwcvqz-ri | —
heavy-aug-cc-pwCV(Q+d)Z | heavy-aug-cc-pwcv_qpd_z | — | heavy-aug-cc-pwcvqz-ri | —
jun-cc-pVQZ | jun-cc-pvqz | jun-cc-pvqz-jkfit | jun-cc-pvqz-ri | —
jun-cc-pV(Q+d)Z | jun-cc-pv_qpd_z | jun-cc-pvqz-jkfit | jun-cc-pvqz-ri | —
jun-cc-pCVQZ | jun-cc-pcvqz | — | — | —
jun-cc-pCV(Q+d)Z | jun-cc-pcv_qpd_z | — | — | —
jun-cc-pwCVQZ | jun-cc-pwcvqz | — | jun-cc-pwcvqz-ri | —
jun-cc-pwCV(Q+d)Z | jun-cc-pwcv_qpd_z | — | jun-cc-pwcvqz-ri | —
may-cc-pVQZ | may-cc-pvqz | may-cc-pvqz-jkfit | may-cc-pvqz-ri | —
may-cc-pV(Q+d)Z | may-cc-pv_qpd_z | may-cc-pvqz-jkfit | may-cc-pvqz-ri | —
may-cc-pCVQZ | may-cc-pcvqz | — | — | —
may-cc-pCV(Q+d)Z | may-cc-pcv_qpd_z | — | — | —
may-cc-pwCVQZ | may-cc-pwcvqz | — | may-cc-pwcvqz-ri | —
may-cc-pwCV(Q+d)Z | may-cc-pwcv_qpd_z | — | may-cc-pwcvqz-ri | —
apr-cc-pVQZ | apr-cc-pvqz | apr-cc-pvqz-jkfit | apr-cc-pvqz-ri | —
apr-cc-pV(Q+d)Z | apr-cc-pv_qpd_z | apr-cc-pvqz-jkfit | apr-cc-pvqz-ri | —
apr-cc-pCVQZ | apr-cc-pcvqz | — | — | —
apr-cc-pCV(Q+d)Z | apr-cc-pcv_qpd_z | — | — | —
apr-cc-pwCVQZ | apr-cc-pwcvqz | — | apr-cc-pwcvqz-ri | —
apr-cc-pwCV(Q+d)Z | apr-cc-pwcv_qpd_z | — | apr-cc-pwcvqz-ri | —
d-aug-cc-pVQZ | d-aug-cc-pvqz | — | — | —
d-aug-cc-pCVQZ | d-aug-cc-pcvqz | — | — | —
d-aug-cc-pwCVQZ | d-aug-cc-pwcvqz | — | — | —
cc-pVQZ-DK | cc-pvqz-dk | — | — | —
cc-pCVQZ-DK | cc-pcvqz-dk | — | — | —
cc-pwCVQZ-DK | cc-pwcvqz-dk | — | — | —
aug-cc-pVQZ-DK | aug-cc-pvqz-dk | — | — | —
aug-cc-pCVQZ-DK | aug-cc-pcvqz-dk | — | — | —
aug-cc-pwCVQZ-DK | aug-cc-pwcvqz-dk | — | — | —
heavy-aug-cc-pVQZ-DK | heavy-aug-cc-pvqz-dk | — | — | —
heavy-aug-cc-pCVQZ-DK | heavy-aug-cc-pcvqz-dk | — | — | —
heavy-aug-cc-pwCVQZ-DK | heavy-aug-cc-pwcvqz-dk | — | — | —
cc-pV5Z | cc-pv5z | cc-pv5z-jkfit | cc-pv5z-ri | —
cc-pV(5+d)Z | cc-pv_5pd_z | cc-pv5z-jkfit | cc-pv5z-ri | —
cc-pCV5Z | cc-pcv5z | — | — | —
cc-pCV(5+d)Z | cc-pcv_5pd_z | — | — | —
cc-pwCV5Z | cc-pwcv5z | — | cc-pwcv5z-ri | —
cc-pwCV(5+d)Z | cc-pwcv_5pd_z | — | cc-pwcv5z-ri | —
aug-cc-pV5Z | aug-cc-pv5z | aug-cc-pv5z-jkfit | aug-cc-pv5z-ri | —
aug-cc-pV(5+d)Z | aug-cc-pv_5pd_z | aug-cc-pv5z-jkfit | aug-cc-pv5z-ri | —
aug-cc-pCV5Z | aug-cc-pcv5z | — | — | —
aug-cc-pCV(5+d)Z | aug-cc-pcv_5pd_z | — | — | —
aug-cc-pwCV5Z | aug-cc-pwcv5z | — | aug-cc-pwcv5z-ri | —
aug-cc-pwCV(5+d)Z | aug-cc-pwcv_5pd_z | — | aug-cc-pwcv5z-ri | —
heavy-aug-cc-pV5Z | heavy-aug-cc-pv5z | heavy-aug-cc-pv5z-jkfit | heavy-aug-cc-pv5z-ri | —
heavy-aug-cc-pV(5+d)Z | heavy-aug-cc-pv_5pd_z | heavy-aug-cc-pv5z-jkfit | heavy-aug-cc-pv5z-ri | —
heavy-aug-cc-pCV5Z | heavy-aug-cc-pcv5z | — | — | —
heavy-aug-cc-pCV(5+d)Z | heavy-aug-cc-pcv_5pd_z | — | — | —
heavy-aug-cc-pwCV5Z | heavy-aug-cc-pwcv5z | — | heavy-aug-cc-pwcv5z-ri | —
heavy-aug-cc-pwCV(5+d)Z | heavy-aug-cc-pwcv_5pd_z | — | heavy-aug-cc-pwcv5z-ri | —
jun-cc-pV5Z | jun-cc-pv5z | jun-cc-pv5z-jkfit | jun-cc-pv5z-ri | —
jun-cc-pV(5+d)Z | jun-cc-pv_5pd_z | jun-cc-pv5z-jkfit | jun-cc-pv5z-ri | —
jun-cc-pCV5Z | jun-cc-pcv5z | — | — | —
jun-cc-pCV(5+d)Z | jun-cc-pcv_5pd_z | — | — | —
jun-cc-pwCV5Z | jun-cc-pwcv5z | — | jun-cc-pwcv5z-ri | —
jun-cc-pwCV(5+d)Z | jun-cc-pwcv_5pd_z | — | jun-cc-pwcv5z-ri | —
may-cc-pV5Z | may-cc-pv5z | may-cc-pv5z-jkfit | may-cc-pv5z-ri | —
may-cc-pV(5+d)Z | may-cc-pv_5pd_z | may-cc-pv5z-jkfit | may-cc-pv5z-ri | —
may-cc-pCV5Z | may-cc-pcv5z | — | — | —
may-cc-pCV(5+d)Z | may-cc-pcv_5pd_z | — | — | —
may-cc-pwCV5Z | may-cc-pwcv5z | — | may-cc-pwcv5z-ri | —
may-cc-pwCV(5+d)Z | may-cc-pwcv_5pd_z | — | may-cc-pwcv5z-ri | —
apr-cc-pV5Z | apr-cc-pv5z | apr-cc-pv5z-jkfit | apr-cc-pv5z-ri | —
apr-cc-pV(5+d)Z | apr-cc-pv_5pd_z | apr-cc-pv5z-jkfit | apr-cc-pv5z-ri | —
apr-cc-pCV5Z | apr-cc-pcv5z | — | — | —
apr-cc-pCV(5+d)Z | apr-cc-pcv_5pd_z | — | — | —
apr-cc-pwCV5Z | apr-cc-pwcv5z | — | apr-cc-pwcv5z-ri | —
apr-cc-pwCV(5+d)Z | apr-cc-pwcv_5pd_z | — | apr-cc-pwcv5z-ri | —
mar-cc-pV5Z | mar-cc-pv5z | mar-cc-pv5z-jkfit | mar-cc-pv5z-ri | —
mar-cc-pV(5+d)Z | mar-cc-pv_5pd_z | mar-cc-pv5z-jkfit | mar-cc-pv5z-ri | —
mar-cc-pCV5Z | mar-cc-pcv5z | — | — | —
mar-cc-pCV(5+d)Z | mar-cc-pcv_5pd_z | — | — | —
mar-cc-pwCV5Z | mar-cc-pwcv5z | — | mar-cc-pwcv5z-ri | —
mar-cc-pwCV(5+d)Z | mar-cc-pwcv_5pd_z | — | mar-cc-pwcv5z-ri | —
d-aug-cc-pV5Z | d-aug-cc-pv5z | — | — | —
d-aug-cc-pCV5Z | d-aug-cc-pcv5z | — | — | —
d-aug-cc-pwCV5Z | d-aug-cc-pwcv5z | — | — | —
cc-pV5Z-DK | cc-pv5z-dk | — | — | —
cc-pCV5Z-DK | cc-pcv5z-dk | — | — | —
cc-pwCV5Z-DK | cc-pwcv5z-dk | — | — | —
aug-cc-pV5Z-DK | aug-cc-pv5z-dk | — | — | —
aug-cc-pCV5Z-DK | aug-cc-pcv5z-dk | — | — | —
aug-cc-pwCV5Z-DK | aug-cc-pwcv5z-dk | — | — | —
heavy-aug-cc-pV5Z-DK | heavy-aug-cc-pv5z-dk | — | — | —
heavy-aug-cc-pCV5Z-DK | heavy-aug-cc-pcv5z-dk | — | — | —
heavy-aug-cc-pwCV5Z-DK | heavy-aug-cc-pwcv5z-dk | — | — | —
cc-pV6Z | cc-pv6z | — | cc-pv6z-ri | —
cc-pV(6+d)Z | cc-pv_6pd_z | — | cc-pv6z-ri | —
cc-pCV6Z | cc-pcv6z | — | — | —
cc-pCV(6+d)Z | cc-pcv_6pd_z | — | — | —
aug-cc-pV6Z | aug-cc-pv6z | — | aug-cc-pv6z-ri | —
aug-cc-pV(6+d)Z | aug-cc-pv_6pd_z | — | aug-cc-pv6z-ri | —
aug-cc-pCV6Z | aug-cc-pcv6z | — | — | —
aug-cc-pCV(6+d)Z | aug-cc-pcv_6pd_z | — | — | —
heavy-aug-cc-pV6Z | heavy-aug-cc-pv6z | — | heavy-aug-cc-pv6z-ri | —
heavy-aug-cc-pV(6+d)Z | heavy-aug-cc-pv_6pd_z | — | heavy-aug-cc-pv6z-ri | —
heavy-aug-cc-pCV6Z | heavy-aug-cc-pcv6z | — | — | —
heavy-aug-cc-pCV(6+d)Z | heavy-aug-cc-pcv_6pd_z | — | — | —
jun-cc-pV6Z | jun-cc-pv6z | — | jun-cc-pv6z-ri | —
jun-cc-pV(6+d)Z | jun-cc-pv_6pd_z | — | jun-cc-pv6z-ri | —
jun-cc-pCV6Z | jun-cc-pcv6z | — | — | —
jun-cc-pCV(6+d)Z | jun-cc-pcv_6pd_z | — | — | —
may-cc-pV6Z | may-cc-pv6z | — | may-cc-pv6z-ri | —
may-cc-pV(6+d)Z | may-cc-pv_6pd_z | — | may-cc-pv6z-ri | —
may-cc-pCV6Z | may-cc-pcv6z | — | — | —
may-cc-pCV(6+d)Z | may-cc-pcv_6pd_z | — | — | —
apr-cc-pV6Z | apr-cc-pv6z | — | apr-cc-pv6z-ri | —
apr-cc-pV(6+d)Z | apr-cc-pv_6pd_z | — | apr-cc-pv6z-ri | —
apr-cc-pCV6Z | apr-cc-pcv6z | — | — | —
apr-cc-pCV(6+d)Z | apr-cc-pcv_6pd_z | — | — | —
mar-cc-pV6Z | mar-cc-pv6z | — | mar-cc-pv6z-ri | —
mar-cc-pV(6+d)Z | mar-cc-pv_6pd_z | — | mar-cc-pv6z-ri | —
mar-cc-pCV6Z | mar-cc-pcv6z | — | — | —
mar-cc-pCV(6+d)Z | mar-cc-pcv_6pd_z | — | — | —
feb-cc-pV6Z | feb-cc-pv6z | — | feb-cc-pv6z-ri | —
feb-cc-pV(6+d)Z | feb-cc-pv_6pd_z | — | feb-cc-pv6z-ri | —
feb-cc-pCV6Z | feb-cc-pcv6z | — | — | —
feb-cc-pCV(6+d)Z | feb-cc-pcv_6pd_z | — | — | —
d-aug-cc-pV6Z | d-aug-cc-pv6z | — | — | —
d-aug-cc-pCV6Z | d-aug-cc-pcv6z | — | — | —
STO-3G | sto-3g | def2-svp-jkfit | def2-svp-rifit | —
3-21G | 3-21g | def2-svp-jkfit | def2-svp-rifit | —
6-31G | 6-31g | cc-pvdz-jkfit | cc-pvdz-ri | —
6-31G(d) | 6-31g_d_ | cc-pvdz-jkfit | cc-pvdz-ri | —
6-31G(d,p) | 6-31g_d_p_ | cc-pvdz-jkfit | cc-pvdz-ri | —
6-31G* | 6-31g_d_ | cc-pvdz-jkfit | cc-pvdz-ri | —
6-31G** | 6-31g_d_p_ | cc-pvdz-jkfit | cc-pvdz-ri | —
6-31+G | 6-31pg | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
6-31+G(d) | 6-31pg_d_ | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
6-31+G(d,p) | 6-31pg_d_p_ | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
6-31+G* | 6-31pg_d_ | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
6-31+G** | 6-31pg_d_p_ | heavy-aug-cc-pvdz-jkfit | heavy-aug-cc-pvdz-ri | —
6-31++G | 6-31ppg | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
6-31++G(d) | 6-31ppg_d_ | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
6-31++G(d,p) | 6-31ppg_d_p_ | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
6-31++G* | 6-31ppg_d_ | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
6-31++G** | 6-31ppg_d_p_ | aug-cc-pvdz-jkfit | aug-cc-pvdz-ri | —
6-311G | 6-311g | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(d) | 6-311g_d_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(d,p) | 6-311g_d_p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G* | 6-311g_d_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G** | 6-311g_d_p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2d) | 6-311g_2d_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2d,p) | 6-311g_2d_p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2d,2p) | 6-311g_2d_2p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2df) | 6-311g_2df_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2df,p) | 6-311g_2df_p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2df,2p) | 6-311g_2df_2p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(2df,2pd) | 6-311g_2df_2pd_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(3df) | 6-311g_3df_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(3df,p) | 6-311g_3df_p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(3df,2p) | 6-311g_3df_2p_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(3df,2pd) | 6-311g_3df_2pd_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311G(3df,3pd) | 6-311g_3df_3pd_ | cc-pvtz-jkfit | cc-pvtz-ri | —
6-311+G | 6-311pg | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(d) | 6-311pg_d_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(d,p) | 6-311pg_d_p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G* | 6-311pg_d_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G** | 6-311pg_d_p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2d) | 6-311pg_2d_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2d,p) | 6-311pg_2d_p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2d,2p) | 6-311pg_2d_2p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2df) | 6-311pg_2df_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2df,p) | 6-311pg_2df_p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2df,2p) | 6-311pg_2df_2p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(2df,2pd) | 6-311pg_2df_2pd_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(3df) | 6-311pg_3df_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(3df,p) | 6-311pg_3df_p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(3df,2p) | 6-311pg_3df_2p_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(3df,2pd) | 6-311pg_3df_2pd_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311+G(3df,3pd) | 6-311pg_3df_3pd_ | heavy-aug-cc-pvtz-jkfit | heavy-aug-cc-pvtz-ri | —
6-311++G | 6-311ppg | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(d) | 6-311ppg_d_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(d,p) | 6-311ppg_d_p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G* | 6-311ppg_d_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G** | 6-311ppg_d_p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2d) | 6-311ppg_2d_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2d,p) | 6-311ppg_2d_p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2d,2p) | 6-311ppg_2d_2p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2df) | 6-311ppg_2df_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2df,p) | 6-311ppg_2df_p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2df,2p) | 6-311ppg_2df_2p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(2df,2pd) | 6-311ppg_2df_2pd_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(3df) | 6-311ppg_3df_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(3df,p) | 6-311ppg_3df_p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(3df,2p) | 6-311ppg_3df_2p_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(3df,2pd) | 6-311ppg_3df_2pd_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
6-311++G(3df,3pd) | 6-311ppg_3df_3pd_ | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
def2-SV(P) | def2-sv_p_ | def2-sv_p_-jkfit | def2-sv_p_-ri | —
def2-mSVP | def2-msvp | def2-svp-jkfit | def2-svp-ri | —
def2-SVP | def2-svp | def2-svp-jkfit | def2-svp-ri | —
def2-SVPD | def2-svpd | def2-svp-jkfit | def2-svpd-ri | —
def2-TZVP | def2-tzvp | def2-tzvp-jkfit | def2-tzvp-ri | —
def2-TZVPD | def2-tzvpd | def2-tzvp-jkfit | def2-tzvpd-ri | —
def2-TZVPP | def2-tzvpp | def2-tzvpp-jkfit | def2-tzvpp-ri | —
def2-TZVPPD | def2-tzvppd | def2-tzvpp-jkfit | def2-tzvppd-ri | —
def2-QZVP | def2-qzvp | def2-qzvp-jkfit | def2-qzvp-ri | —
def2-QZVPD | def2-qzvpd | def2-qzvp-jkfit | — | —
def2-QZVPP | def2-qzvpp | def2-qzvpp-jkfit | def2-qzvpp-ri | —
def2-QZVPPD | def2-qzvppd | def2-qzvpp-jkfit | def2-qzvppd-ri | —
aug-pcseg-0 | aug-pcseg-0 | def2-sv_p_-jkfit | def2-sv_p_-ri | —
aug-pcseg-1 | aug-pcseg-1 | def2-svp-jkfit | def2-svpd-ri | —
aug-pcseg-2 | aug-pcseg-2 | def2-tzvpp-jkfit | def2-tzvppd-ri | —
aug-pcseg-3 | aug-pcseg-3 | def2-qzvpp-jkfit | def2-qzvppd-ri | —
aug-pcseg-4 | aug-pcseg-4 | aug-cc-pv5z-jkfit | aug-cc-pv5z-ri | —
aug-pcSseg-0 | aug-pcsseg-0 | def2-sv_p_-jkfit | def2-sv_p_-ri | —
aug-pcSseg-1 | aug-pcsseg-1 | def2-svp-jkfit | def2-svpd-ri | —
aug-pcSseg-2 | aug-pcsseg-2 | def2-tzvpp-jkfit | def2-tzvppd-ri | —
aug-pcSseg-3 | aug-pcsseg-3 | def2-qzvpp-jkfit | def2-qzvppd-ri | —
aug-pcSseg-4 | aug-pcsseg-4 | aug-cc-pv5z-jkfit | aug-cc-pwcv5z-ri | —
pcseg-0 | pcseg-0 | def2-sv_p_-jkfit | def2-sv_p_-ri | —
pcseg-1 | pcseg-1 | def2-svp-jkfit | def2-svp-ri | —
pcseg-2 | pcseg-2 | def2-tzvpp-jkfit | def2-tzvpp-ri | —
pcseg-3 | pcseg-3 | def2-qzvpp-jkfit | def2-qzvpp-ri | —
pcseg-4 | pcseg-4 | cc-pv5z-jkfit | cc-pv5z-ri | —
pcSseg-0 | pcsseg-0 | def2-sv_p_-jkfit | def2-sv_p_-ri | —
pcSseg-1 | pcsseg-1 | def2-svp-jkfit | def2-svp-ri | —
pcSseg-2 | pcsseg-2 | def2-tzvpp-jkfit | def2-tzvpp-ri | —
pcSseg-3 | pcsseg-3 | def2-qzvpp-jkfit | def2-qzvpp-ri | —
pcSseg-4 | pcsseg-4 | cc-pv5z-jkfit | cc-pwcv5z-ri | —
minix | minix | def2-svp-jkfit | def2-svp-ri | —
DZ | dz | — | — | —
DZP | dzp | — | — | —
DZVP | dzvp | — | — | —
psi3-DZP | psi3-dzp | — | — | —
psi3-TZ2P | psi3-tz2p | — | — | —
psi3-TZ2PF | psi3-tz2pf | — | — | —
sadlej-lpol-dl | sadlej-lpol-dl | — | — | —
sadlej-lpol-ds | sadlej-lpol-ds | — | — | —
sadlej-lpol-fl | sadlej-lpol-fl | — | — | —
sadlej-lpol-fs | sadlej-lpol-fs | — | — | —
2zapa-nr | 2zapa-nr | aug-cc-pvtz-jkfit | aug-cc-pvtz-ri | —
3zapa-nr | 3zapa-nr | aug-cc-pvqz-jkfit | aug-cc-pvqz-ri | —
4zapa-nr | 4zapa-nr | aug-cc-pv5z-jkfit | aug-cc-pv5z-ri | —
5zapa-nr | 5zapa-nr | aug-cc-pv5z-jkfit | aug-cc-pv6z-ri | —
6zapa-nr | 6zapa-nr | aug-cc-pv6z-ri | aug-cc-pv6z-ri | —
7zapa-nr | 7zapa-nr | aug-cc-pv6z-ri | aug-cc-pv6z-ri | —
cc-pvqz-f12 | cc-pvqz-f12 | cc-pv5z-jkfit | cc-pv5z-ri | —
cc-pvtz-f12 | cc-pvtz-f12 | cc-pvqz-jkfit | cc-pvqz-ri | —
cc-pvqz-f12 | cc-pvqz-f12 | cc-pv5z-jkfit | cc-pv5z-ri | —