Basis sets available

The following basis sets are available on $TURBODIR/basen/, which you may inspect to see which other basis sets are supported automatically. The corresponding publications can be found here 1.3.

SV(P) or def-SV(P)

for routine SCF or DFT. Quality is about 6-31G*.

TZVP or def-TZVP

for accurate SCF or DFT. Quality is slightly better than 6-311G**.

TZVPP or def-TZVPP

for MP2 or close to basis set limit SCF or DFT. Comparable to 6-311G(2df).

QZVP and QZVPP

for highly correlated treatments; quadruple zeta + 3d2f1g or 4d2f1g (beyond Ne), 3p2d1f for H.

These basis sets are available for atoms H-Kr, and the split-valence (SV) and valence-triple-ζ (TZV) basis sets types with ECPs also for Rb-Rn, except lanthanides.

For calculations with the programs rimp2 and ricc2 optimized auxiliary basis sets are available for the basis sets SV(P), SVP, TZVP, TZVPP, and QZVPP.

NEW: New sets of basis functions, partly identical with those mention above, denoted def2-XYZ are available for atoms H-Rn [6]. The def2 basis sets for 5p and 6p block elements are designed for small core ECPs (ECP-28, ECP-46 and ECP-60). For each family, SV, TZV, and QZV, we offer two sets of polarisation functions leading to:

def2-SV(P) and def2-SVP

def2-TZVP and def2-TZVPP

def2-QZVP and def2-QZVPP

We strongly recommended the new def2-basis, since they have been shown to provide consistent accuracy across the periodic table.