Periodic Table

Available standard basis sets

Click on the element to see the available standard basis sets for a given element that are distributed with the ADF package.

Basis sets acronyms

• SZ: single zeta
• DZ: double zeta
• DZP: double zeta + 1 polarization function
• TZP: valence triple zeta + 1 polarization function
• TZ2P: valence triple zeta + 2 polarization function
• TZ2P+: = TZ2P + extra d (3d metals) or extra f (lanthanides)
• pVQZ, QZ3P: valence quadruple zeta + 3 polarization function, even tempered
• QZ3P-nD: = QZ3P + n diffuse sets of s, p, d, and f functions, even tempered
• QZ4P: valence quadruple zeta + 4 polarization function, relativistically optimized
• ASZ, ADZ, ADZP, ATZP, ATZ2P: augmented for use in TDDFT

For small negatively charged atoms or molecules, like F⁻ or OH⁻, use basis sets with extra diffuse functions, like the augmented or QZ3P-nD

All electron or frozen core

• element name (without suffix): all electron
• .1s frozen: 1s
• .2p frozen: 1s 2s 2p
• .3p frozen: 1s 2s 2p 3s 3p
• .3d frozen: 1s 2s 2p 3s 3p 3d
• .4p frozen: 1s 2s 2p 3s 3p 3d 4s 4p
• .4d frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d
• .4f frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f
• .5p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 5s 5p (La-Lu)
• .5p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p (other)
• .5d frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d
• .6p frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 6s 6p (Ac-Lr)
• .5f frozen: 1s 2s 2p 3s 3p 3d 4s 4p 4d 4f 5s 5p 5d 5f 6s 6p