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