Dyall Basis Sets

The basis sets are available in a plain text file. This file contains a description of the basis sets and how to use them. A summary of the basis sets is given below, followed by a table for selecting the basis sets. To download the basis sets, simply save the link. You can also download a gzipped tar file containing the basis sets for a given block. When publishing work that uses these basis sets, please use the relevant citation, which is provided below and in the basis set file.

These basis sets are relativistic basis sets developed with the Dirac-Coulomb Hamiltonian and a Gaussian nuclear charge distribution. Some nonrelativistic basis sets are also available.

• Basis set news
• What's in the basis sets
• Select basis sets by block
• Citations for basis sets
• Nonrelativistic and older relativistic basis sets
• History of basis set updates

News

New! 7p block, 5 Aug 2009.

Coming: 3d block.

Diffuse exponents for rare gases, 18 Nov 2009
Diffuse functions have been added for the rare gases, based on extrapolations from the exponents for the preceding elements.

Updated masses for 6d basis sets, 18 Nov 2009
The 6d basis sets have been reoptimized with masses for the current most stable isotopes. The basis sets for the previous masses are available in the Nonrelativistic and older relativistic basis sets section.

Revised 5d dz and tz basis sets, 10 Nov 2009
The dz and tz basis sets for the 5d block have been revised to match the basis set sizes for the 4f block and the 6p block, providing a series of basis sets of consistent size. The dz basis set now has 24s, the tz has 30s. The changes should not significantly alter the results of calculations done with the smaller basis sets, which are available in the Nonrelativistic and older relativistic basis sets section.

7p block added 5 Aug 2009
Basis sets for the 7p block have been added. These basis sets were optimized in the same way as for the 6p block.

Dipole polarizing functions for s block updated 5 Aug 2009
The functions for dipole polarization of the (n-1)p shell for the s block have been reoptimized to provide better values for the positive ions. A fuller description of the basis optimization has also been added to the archives.

Updated s block basis sets
The np functions in the tz basis sets for K, Rb, Cs, Fr have been reoptimized to improve the distribution of exponents. The d functions for 5s5p correlation in the Sr qz basis set have also been reoptimized for consistency.

Rb qz valence exponents corrected 29 Jan 2008.
The exponents of the d and f functions for 5s5p flexibility in the Rb qz basis set were incorrect. A new version of the archive has been posted, dated 29 Jan 2008.

Rb tz valence d exponent corrected 15 Jan 2008.
The exponent of the d function for 5s5p correlation in the Rb tz basis set was incorrect. A new version of the archive has been posted, dated 15 Jan 2008.

4d contractions corrected 23 Jul 2007.
The configuration weights used to generate the contraction coefficients were incorrect. The differences should not produce significant errors.

4d contractions updated 22 Jun 2006.
The outermost d primitive was added to the set of uncontracted functions.

Br missing from dz sets dated May 2006.
In the 4p dz basis sets dated May 2006, the contractions for Br were missing. These have been added and a new version of the archive has been posted.

Error in 5p dz sets dated Aug 2005.
In the 5p dz basis sets dated Aug 2005, the d correlating exponent for Xe was incorrect. The correct value was in the contractions, so you only need to change it if you used the list at the end. A new version of the archive has been posted.

Missing Th exponents in 5f tz sets dated Nov 2005.
In the 5f tz basis sets dated Nov 2005, the 5f correlating functions for Th were missing. A new version of the archive has been posted, dated May 2006.

What's in the basis sets

All basis sets

• Optimized in Dirac-Hartree-Fock calculations with a finite Gaussian nucleus.
• SCF coefficients for DHF (large, small) and spin-free DHF (large, pseudo-large, FW)
• Information on uncontracting SCF occupied functions for both core and valence correlation

4s block

• Valence correlating functions for group 2: 1d for dz, 2d1f for tz, 3d2f1g for qz; for group 1: 1d for tz, 2d1f for qz.
• Outer core correlating functions: 1d for dz, 2d1f for tz, 3d2f1g for qz.
• Core 2s2p correlating functions: 1d for dz, 2d1f for tz, 3d2f1g for qz.
• Outer core polarization functions: 1s1p1d for dz, 1s1p1d1f for tz, 1s1p1d1f1g for qz.
• SCF set includes representation of np

5s, 6s, 7s blocks

• Valence correlating functions. for group 2: 1d for dz, 2d1f for tz, 3d2f1g for qz; for group 1: 1d for tz, 2d1f for qz.
• Outer core correlating functions: 1d for dz, 2d1f for tz, 3d2f1g for qz.
• Core (n-1)d correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• Outer core polarization functions: 1s1p1d for dz, 1s1p1d1f for tz, 1s1p1d1f1g for qz.
• SCF set includes representation of np

4p, 5p, 6p, 7p blocks

• Valence correlating functions: 1d for dz, 2d1f for tz, 3d2f1g for qz.
• Diffuse functions: 1s1p1d for dz, 1s1p1d1f for tz, 1s1p1d1f1g for qz.
• Core (n-1)d correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• Core dipole polarization f function (dz)

4d block

• Valence correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• Valence dipole polarization functions: 1f for dz, 1f1g for tz, 1f1g1h for qz.
• Outer core (4s4p) correlating functions: 1g for qz.
• Core 3d correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• SCF set includes representation of 5p

5d and 6d blocks

• Valence correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• Valence dipole polarization functions: 1f for dz, 1f1g for tz, 1f1g1h for qz.
• Outer core (nsnp) correlating functions: 1g for qz.
• Core (n-1)f correlating functions: 1g for dz, 2g1h for tz, 3g2h1i for qz.
• SCF set includes representation of (n+1)p

4f and 5f blocks

• Outer valence (n+1)d(n+2)s correlating functions: 1f for dz, 2f1g for tz, 3f2g1h for qz.
• Outer valence dipole polarization functions: 1f for dz, 1f1g for tz, 1f1g1h for qz.
• nf correlating functions: 1g for dz, 2g1h for tz, 3g2h1i for qz.
• nf dipole polarization functions: 1g for dz, 1g1h for tz, 1g1h1i for qz.
• Inner valence (n+1)s(n+1)p correlating functions: 1g for qz.
• Core nd correlating functions: 1g for dz, 2g1h for tz, 3g2h1i for qz.
• SCF set includes representation of (n+1)d and (n+2)p

Select basis sets by block

Citations for basis sets

Please use the citations listed below when using these basis sets. This information is also in the basis set files.

Nonrelativistic and Older Relativistic Basis Sets

Double-zeta and triple-zeta nonrelativistic basis sets are available for the 4p, 5p, and 6p blocks. These basis sets were optimized to match the relativistic basis sets for the same blocks. The relativistic basis sets provided above have been reoptimized, so the original basis sets are provided here.

• Double zeta p block basis sets.   Citation: Dyall KG Theor. Chem. Acc. (1998) 99:366; Theor. Chem. Acc. (2002) 108:365. Available from the Dirac web site, http://dirac.chem.sdu.dk.

• Triple zeta p block basis sets.    Citation: Dyall KG Theor. Chem. Acc. (2002) 108:335. Available from the Dirac web site, http://dirac.chem.sdu.dk.

The double-zeta and triple-zeta basis sets for the 5d block have been reoptimized for consistency with the 6s, 4f, and 6p blocks. Two functions were added to the double-zeta s set, and one function was added to the triple-zeta s set. The smaller basis sets are provided here for reference.

• 5d basis sets: double zeta, triple zeta.

For many of the superheavy elements, the isotope used when the basis sets were first optimized is no longer the most stable. The basis sets have been reoptimized with the current most stable isotope, and the previous basis sets are provided here. The differences are mainly in the core for the s and p shells. There is not much difference in the valence region, so results calculated with the new basis sets should differ very little from those calculated with the older basis sets. There is no reference for these basis sets apart from the availability notice.

• 6d basis sets: double zeta, triple zeta, quadruple zeta, all (.tar.gz).

History of Basis Set Updates