List of basis sets¶

This is a list of the basis sets included in eT by default. The basis set files are located in eT/ao_basis.

STO-nG¶

STO-2G, STO-3G, STO-4G, STO-5G, STO-6G

Pople¶

3-21G, 6-311++G(2d,2p), 6-311+G(2d,p), 6-311++G(3df,3pd), 6-311G(d,p), 6-311++G, 6-311++G*, 6-311++G**, 6-311+G, 6-311+G*, 6-311+G**, 6-311G, 6-311G*, 6-311G**, 6-31G(2df,p), 6-31G(3df,3pd), 6-31G(d,p), 6-31++G, 6-31++G*, 6-31++G**, 6-31+G, 6-31+G*, 6-31+G**, 6-31G, 6-31G*, 6-31G**

Dunning¶

aug-cc-pCV5Z, aug-cc-pCVDZ, aug-cc-pCVQZ, aug-cc-pCVTZ, aug-cc-pV5Z, aug-cc-pV6Z, aug-cc-pVDZ, aug-cc-pVQZ, aug-cc-pVTZ, cc-pCV5Z, cc-pCVDZ, cc-pCVQZ, cc-pCVTZ, cc-pV5Z, cc-pV6Z, cc-pVDZ, cc-pVQZ, cc-pVTZ, d-aug-cc-pV5Z, d-aug-cc-pVDZ, d-aug-cc-pVQZ, d-aug-cc-pVTZ

Ahlrichs¶

def2-QZVPD, def2-QZVP, def2-QZVPPD, def2-QZVPP, def2-SV, def2-SVPD, def2-SV(P), def2-SVP, def2-TZVPD, def2-TZVP, def2-TZVPPD, def2-TZVPP

Other¶

ANO-RCC, mini, ccX-5Z, ccX-DZ, ccX-QZ, ccX-TZ