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.

 

News

New! Core correlating functions for all shells from $Z=31$ to $Z=118$.

Coming: 3d block.

Inner core correlating exponents for all basis sets, 4 May 2012
Correlating exponents for all shells have been added for all basis sets. These are included at the end of the archives, and consist of functions that are not represented in the SCF set.

Revised contraction pattern for 7p qz set, 4 Jun 2010
The contraction pattern for 6d correlation in the qz basis sets of the 7p elements has been revised, to reduce the linear dependence in the s set. The 7th s function was replaced with the 6th; the loss in correlation energy is at most 0.2 mEh.

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

4s block

5s, 6s, 7s blocks

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

4d block

5d and 6d blocks

4f and 5f blocks

 

Select basis sets by block

         
1s:   
2s:    2p: 
3s:    3p: 
4s:    dz    tz    qz    all 3d:  4p:    dz    tz    qz    all
5s:    dz    tz    qz    all 4d:    dz    tz    qz    all 5p:    dz    tz    qz    all
6s:    dz    tz    qz    all 5d:    dz    tz    qz    all 6p:    dz    tz    qz    all
7s:    dz    tz    qz    all 6d:    dz    tz    qz    all 7p:    dz    tz    qz    all
 
  4f:    dz    tz    qz    all
  5f:    dz    tz    qz    all

 

Citations for basis sets

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

Block Basis Set   Citation
4s  Double zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
4p  Double zeta   Dyall KG Theor. Chem. Acc. (1998) 99:366; addendum Theor. Chem. Acc. (2002) 108:365; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG Theor. Chem. Acc. (2002) 108:335; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG Theor. Chem. Acc (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
4d  Double zeta   Dyall KG Theor. Chem. Acc. (2007) 117:483. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG Theor. Chem. Acc. (2007) 117:483. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG Theor. Chem. Acc. (2007) 117:483. Available from the Dirac web site, http://dirac.chem.sdu.dk.
4f  Double zeta   Gomes ASP, Visscher L, Dyall KG, Theor. Chem. Acc. (2010), published online. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Gomes ASP, Visscher L, Dyall KG, Theor. Chem. Acc. (2010), published online. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Gomes ASP, Visscher L, Dyall KG, Theor. Chem. Acc. (2010), published online Available from the Dirac web site, http://dirac.chem.sdu.dk.
5s  Double zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
5p  Double zeta   Dyall KG Theor. Chem. Acc. (1998) 99:366; addendum Theor. Chem. Acc. (2002) 108:365; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG Theor. Chem. Acc. (2002) 108:335; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
5d  Double zeta   Dyall KG Theor. Chem. Acc. (2004) 112:403; revision Dyall KG, Gomes ASP, Theor. Chem. Acc. (2010) 125:97. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG Theor. Chem. Acc. (2004) 112:403; revision Dyall KG, Gomes ASP, Theor. Chem. Acc. (2010) 125:97. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG Theor. Chem. Acc. (2004) 112:403. Available from the Dirac web site, http://dirac.chem.sdu.dk.
5f  Double zeta   Dyall KG Theor. Chem. Acc. (2007) 117:491. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG Theor. Chem. Acc. (2007) 117:491. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG Theor. Chem. Acc. (2007) 117:491. Available from the Dirac web site, http://dirac.chem.sdu.dk.
6s  Double zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
6p  Double zeta   Dyall KG, Theor. Chem. Acc. (1998) 99:366; addendum Theor. Chem. Acc. (2002) 108:365; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, Theor. Chem. Acc. (2002) 108:335; revision Dyall KG Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, Theor. Chem. Acc. (2006) 115:441. Available from the Dirac web site, http://dirac.chem.sdu.dk.
6d  Double zeta   Dyall KG, Theor. Chem. Acc. (2011) 129:603. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, Theor. Chem. Acc. (2011) 129:603. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, Theor. Chem. Acc. (2011) 129:603. Available from the Dirac web site, http://dirac.chem.sdu.dk.
7s  Double zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, J. Phys. Chem. A. (2009) 113:12638. Available from the Dirac web site, http://dirac.chem.sdu.dk.
7p  Double zeta   Dyall KG, Theor. Chem. Acc. (2012) 131:1172. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Triple zeta   Dyall KG, Theor. Chem. Acc. (2012) 131:1172. Available from the Dirac web site, http://dirac.chem.sdu.dk.
  Quadruple zeta   Dyall KG, Theor. Chem. Acc. (2012) 131:1172. Available from the Dirac web site, http://dirac.chem.sdu.dk.

Inner core correlating functions:
Dyall KG, Theor. Chem. Acc. (2012) 131:1217. Available from the Dirac web site, http://dirac.chem.sdu.dk.

 

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.

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.

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.

 

History of Basis Set Updates

2012/05/04 Add correlating exponents for all core shells for all basis sets.
2010/06/04 Change contraction pattern for 6d correlation in 7p basis sets to reduce linear dependence in the s set.
Add reference for revision of 5d dz and tz basis sets.
2009/11/18 Update 6d basis sets with new mass numbers, optimization description.
Add mass numbers, diffuse exponents for rare gases, optimization description to 4p, 5p basis sets.
Add optimization description, diffuse exponents for rare gases, to 7p basis sets
Change 6p diffuse exponents for Rn, fix descriptions
2009/11/13 Add reoptimized 5d basis sets, with mass numbers and optimization description.
Make old 5d basis sets available in "old" section.
Add mass numbers, diffuse functions for Rn, optimization description for 6p basis sets.
2009/11/12 Add mass number for 5f basis sets.
2009/11/10 Add old 5d basis sets as 5d_*_archive0
Add 6d basis sets with old mass numbers as 6d_*_archive0
2009/11/05 Add reference for s basis sets.
Add mass number for 4f basis sets.
2009/10/08 Add mass number for 4d basis sets.
2009/08/05 Add 7p basis sets. 8s not included in basis definition.
Replace 4s, 5s, 6s, 7s archives: new (n-1)p polarizing functions, description of optimization, mass number, reference added.
2009/02/27 Change 5s5p d exponents for Sr in 5s qz basis set.
Replace p exponents for tz basis sets for K, Rb, Cs, Fr by optimizing on eigenvalue
2008/03/19 Add 4f qz basis set.
2008/03/13 Add 4f tz basis set.
2008/03/12 Add 4f dz basis set.
2008/01/29 Add 4s basis sets.
Fix d,f exponents for Rb qz in 5s basis sets.
2008/01/15 Fix d exponent for Rb tz in 5s basis sets.
2007/07/23 Fix contractions in 4d basis sets.
2007/06/06 Add 6d basis sets.
2007/03/27 Add 7s basis sets.
Update literature reference in 4d and 5f archives for final publication.
2007/03/02 Add 6s basis sets.
Update literature reference in 4d and 5f archives with online reference.
2006/06/22 Add 5s basis sets.
Add 1st d primitive to 4d contractions.
2006/06/19 Add missing Br dz basis sets to 4p block basis sets.
2006/05/31 Update reference in 4p, 5p, 6p block basis sets.
Add missing 5f correlating functions for Th in 5f tz basis set.
2006/02/02 Correction of error in 5p dz basis set: d correlating exponent for Xe.

Ken Dyall