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A. Standard Basis Sets

Basis sets and effective core potentials were obtained (7/6/2000) from the Extensible Computational Chemistry Environment (ECCE) Basis Set Database, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest National Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and is funded by the U.S. Department of Energy. The Pacific Northwest National Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO. Contact David Feller (df_feller@pnl.gov) or Deborah Gracio (gracio@pnl.gov) for further information.

The names in the NWChem library are consistent with those in the ECCE database and thus may include spaces. The standard NWChem input routines require that strings including spaces are enclosed in quotation marks ("...") or that blanks are escaped with a backslash. As a convenience, basis set names may also have the blanks replaced with underscores. Thus, the following all yield the same basis set for oxygen 

  oxygen library "DZP + Diffuse (Dunning)"
  oxygen library DZP\ +\ Diffuse\ (Dunning)
  oxygen library DZP_+_Diffuse_(Dunning)

Case may be ignored when specifying basis set names, but otherwise names should be specified exactly as provided below. A good method is just to cut/paste from the WWW pages since they were generated electronically from the library source.

Errors found in the basis set library of NWChem version 3.3 have been corrected in the current library of NWChem version 4.0. The changes are listed below:

  1. Basis Set "Hay-Wadt VDZ (n+1) ECP"
    Element: Ag
    Correction of contraction coefficient in first s contraction.

  2. Basis Set "LANL2DZ ECP"
    Element: Ag
    Correction of contraction coefficient in first s contraction.

  3. Basis Set "CRENBS ECP"
    Element: All elements in the "CRENBS ECP" Family
    Complete revision of basis sets. The original sets were completely uncontracted and some of the first row transition metals were missing all of their d functions. The current sets relflect the minimal contraction of the original papers.

  4. ECP "SBKJC VDZ ECP"
    Element: Ce
    Correction of switched integer powers for d-f component.

Relativistic contractions of standard basis sets for use in the Douglas-Kroll and Dyall-modified-Dirac method have also been included in the library. These are identified by tags following the standard basis set name.

For the Douglas-Kroll method the tag dk should be specified: 

  oxygen library cc-pVDZ_DK

For the Dyall-modified-Dirac (DMD) method three tags should be specified. The first is a tag for the nuclear model, which can be pt or fi for a point or a finite Gaussian model (see Section6). The second is a tag for the relativistic Hamiltonian: sf is for the spin-free modified Dirac Hamiltonian. The third tags the component type, fw for the atomic FW transformed large component, lc for the large component and sc for the small component: 

    oxygen library cc-pvdz_pt_sf_fw
    oxygen library cc-pvdz_pt_sf_lc
Basis sets which are available with either the DmD or DK contractions are indicated in the list below.

Here is a list of known all-electron non-relativistic, DK and DmD basis sets, effective core potentials with their respective basis sets, and fitting basis sets along with the elements included for each. Additional information about each basis set in the NWChem library can be obtained from the online EMSL Gaussian Basis Set library.

Standard all-electron basis sets:

  1. Basis Set "STO-2G" (number of atoms 20)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

  2. Basis Set "STO-3G" (number of atoms 52)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te

  3. Basis Set "STO-6G" (number of atoms 36)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  4. Basis Set "STO-3G*" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  5. Basis Set "3-21G" (number of atoms 55)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs

  6. Basis Set "3-21++G" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  7. Basis Set "3-21G*" (number of atoms 17)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl

  8. Basis Set "3-21++G*" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  9. Basis Set "3-21GSP" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  10. Basis Set "4-22GSP" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  11. Basis Set "4-31G" (number of atoms 13)
    H He Li Be B C N O F Ne P S Cl

  12. Basis Set "6-31G" (number of atoms 30)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn

  13. Basis Set "6-31++G" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  14. Basis Set "6-31G*" (number of atoms 30)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn

  15. Basis Set "6-31G**" (number of atoms 30)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn

  16. Basis Set "6-31+G*" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  17. Basis Set "6-31++G*" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  18. Basis Set "6-31++G**" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  19. Basis Set "6-31G(3df,3pd)" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  20. Basis Set "6-31G-Blaudeau" (number of atoms 2)
    K Ca

  21. Basis Set "6-31G*-Blaudeau" (number of atoms 2)
    K Ca

  22. Basis Set "6-311G" (number of atoms 24)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr

  23. Basis Set "6-311G*" (number of atoms 24)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr

  24. Basis Set "6-311G**" (number of atoms 24)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr

  25. Basis Set "6-311++G**" (number of atoms 10)
    H He Li Be B C N O F Ne

  26. Basis Set "6-311++G(2d,2p)" (number of atoms 10)
    H He Li Be B C N O F Ne

  27. Basis Set "6-311G(2df,2pd)" (number of atoms 10)
    H He Li Be B C N O F Ne

  28. Basis Set "6-311+G*" (number of atoms 10)
    H He Li Be B C N O F Ne

  29. Basis Set "6-311++G(3df,3pd)" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  30. Basis Set "MINI (Huzinaga)" (number of atoms 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  31. Basis Set "MINI (Scaled)" (number of atoms 20)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

  32. Basis Set "MIDI (Huzinaga)" (number of atoms 18)
    H He Li Be B C N O F Ne Na Al Si P S Cl Ar K

  33. Basis Set "MIDI!" (number of atoms 11)
    H C N O F Si P S Cl Br I

  34. Basis Set "SV (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  35. Basis Set "SVP (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  36. Basis Set "SVP + Diffuse (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  37. Basis Set "TZ (Dunning)" (number of atoms 8)
    H Li B C N O F Ne

  38. Basis Set "Chipman DZP + Diffuse" (number of atoms 6)
    H B C N O F

  39. Basis Set "DZ (Dunning)" (number of atoms 12)
    H B C N O F Ne Al Si P S Cl

  40. Basis Set "DZP (Dunning)" (number of atoms 12)
    H B C N O F Ne Al Si P S Cl

  41. Basis Set "DZP + Diffuse (Dunning)" (number of atoms 7)
    H B C N O F Ne

  42. Basis Set "cc-pVDZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  43. Basis Set "cc-pVTZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  44. Basis Set "cc-pVQZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  45. Basis Set "cc-pV5Z" (number of atoms 21)
    H He Li B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  46. Basis Set "cc-pV6Z" (number of atoms 14)
    H He B C N O F Ne Al Si P S Cl Ar

  47. Basis Set "cc-pCVDZ" (number of atoms 6)
    B C N O F Ne

  48. Basis Set "cc-pCVTZ" (number of atoms 6)
    B C N O F Ne

  49. Basis Set "cc-pCVQZ" (number of atoms 6)
    B C N O F Ne

  50. Basis Set "cc-pCV5Z" (number of atoms 6)
    B C N O F Ne

  51. Basis Set "aug-cc-pVDZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  52. Basis Set "aug-cc-pVTZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  53. Basis Set "aug-cc-pVQZ" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  54. Basis Set "aug-cc-pV5Z" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  55. Basis Set "aug-cc-pV6Z" (number of atoms 14)
    H He B C N O F Ne Al Si P S Cl Ar

  56. Basis Set "aug-cc-pCVDZ" (number of atoms 5)
    B C N O F

  57. Basis Set "aug-cc-pCVTZ" (number of atoms 6)
    B C N O F Ne

  58. Basis Set "aug-cc-pCVQZ" (number of atoms 6)
    B C N O F Ne

  59. Basis Set "aug-cc-pCV5Z" (number of atoms 5)
    B C N O F

  60. Basis Set "d-aug-cc-pVDZ" (number of atoms 8)
    H He B C N O F Ne

  61. Basis Set "d-aug-cc-pVTZ" (number of atoms 8)
    H He B C N O F Ne

  62. Basis Set "d-aug-cc-pVQZ" (number of atoms 8)
    H He B C N O F Ne

  63. Basis Set "d-aug-cc-pV5Z" (number of atoms 8)
    H He B C N O F Ne

  64. Basis Set "d-aug-cc-pV6Z" (number of atoms 5)
    H B C N O

  65. Basis Set "GAMESS VTZ" (number of atoms 8)
    H Be B C N O F Ne

  66. Basis Set "GAMESS PVTZ" (number of atoms 8)
    H Be B C N O F Ne

  67. Basis Set "Partridge Uncontr. 1" (number of atoms 34)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  68. Basis Set "Partridge Uncontr. 2" (number of atoms 34)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  69. Basis Set "Partridge Uncontr. 3" (number of atoms 28)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn

  70. Basis Set "Ahlrichs VDZ" (number of atoms 36)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  71. Basis Set "Ahlrichs pVDZ" (number of atoms 36)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  72. Basis Set "Ahlrichs VTZ" (number of atoms 36)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr

  73. Basis Set "Binning/Curtiss SV" (number of atoms 6)
    Ga Ge As Se Br Kr

  74. Basis Set "Binning/Curtiss VTZ" (number of atoms 6)
    Ga Ge As Se Br Kr

  75. Basis Set "Binning/Curtiss SVP" (number of atoms 6)
    Ga Ge As Se Br Kr

  76. Basis Set "Binning/Curtiss VTZP" (number of atoms 6)
    Ga Ge As Se Br Kr

  77. Basis Set "McLean/Chandler VTZ" (number of atoms 8)
    Na Mg Al Si P S Cl Ar

  78. Basis Set "SV + Rydberg (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  79. Basis Set "SVP + Rydberg (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  80. Basis Set "SVP + Diffuse + Rydberg" (number of atoms 9)
    H Li Be B C N O F Ne

  81. Basis Set "DZ + Rydberg (Dunning)" (number of atoms 12)
    H B C N O F Ne Al Si P S Cl

  82. Basis Set "DZP + Rydberg (Dunning)" (number of atoms 12)
    H B C N O F Ne Al Si P S Cl

  83. Basis Set "DZ + Double Rydberg (Dunning-Hay)" (number of atoms 12)
    H B C N O F Ne Al Si P S Cl

  84. Basis Set "SV + Double Rydberg (Dunning-Hay)" (number of atoms 9)
    H Li Be B C N O F Ne

  85. Basis Set "Wachters+f" (number of atoms 9)
    Sc Ti V Cr Mn Fe Co Ni Cu

  86. Basis Set "Bauschlicher ANO" (number of atoms 9)
    Sc Ti V Cr Mn Fe Co Ni Cu

  87. Basis Set "NASA Ames ANO" (number of atoms 12)
    H B C N O F Ne Al P Ti Fe Ni

  88. Basis Set "Sadlej pVTZ" (number of atoms 18)
    H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr

  89. Basis Set "WTBS" (number of atoms 84)
    He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

Resolution of Identity (RI) fitting basis sets:

  1. Basis Set "cc-pVDZ-fit2-1" (number of atoms 10)
    H He Li Be B C N O F Ne

  2. Basis Set "cc-pVTZ-fit2-1" (number of atoms 10)
    H He Li Be B C N O F Ne

Density functional specific basis sets:

  1. Basis Set "DZVP (DFT Orbital)" (number of atoms 54)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe

  2. Basis Set "DZVP2 (DFT Orbital)" (number of atoms 25)
    H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn

  3. Basis Set "TZVP (DFT Orbital)" (number of atoms 11)
    H C N O F Al Si P S Cl Ar

Density functional Coulomb and Exchange fitting basis sets:

  1. Basis Set "DGauss A1 DFT Coulomb Fitting" (number of atoms 54)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe

  2. Basis Set "DGauss A1 DFT Exchange Fitting" (number of atoms 54)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe

  3. Basis Set "DGauss A2 DFT Coulomb Fitting" (number of atoms 25)
    H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn

  4. Basis Set "DGauss A2 DFT Exchange Fitting" (number of atoms 25)
    H He Li Be B C N O F Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn

  5. Basis Set "DeMon Coulomb Fitting" (number of atoms 54)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe

  6. Basis Set "Ahlrichs Coulomb Fitting" (number of atoms 50)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn

Effective core potentials and their respective basis sets:

  1. Basis Set "Hay-Wadt MB (n+1) ECP" (number of atoms 24)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba

  2. ECP "Hay-Wadt MB (n+1) ECP" (number of atoms 24)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba

  3. Basis Set "Hay-Wadt VDZ (n+1) ECP" (number of atoms 24)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba

  4. ECP "Hay-Wadt VDZ (n+1) ECP" (number of atoms 24)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba

  5. Basis Set "LANL2DZ ECP" (number of atoms 67)
    H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au U Np Pu

  6. ECP "LANL2DZ ECP" (number of atoms 57)
    Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au U Np

  7. Basis Set "SBKJC VDZ ECP" (number of atoms 73)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

  8. ECP "SBKJC VDZ ECP" (number of atoms 71)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn

  9. Basis Set "CRENBL ECP" (number of atoms 116)
    H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo

  10. ECP "CRENBL ECP" (number of atoms 115)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu Hf Ta W Re Os Ir Pt Au Hg Pb Bi Po At Rn Fr Ra Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo

  11. Basis Set "CRENBS ECP" (number of atoms 50)
    Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo

  12. ECP "CRENBS ECP" (number of atoms 50)
    Sc Ti V Cr Mn Fe Co Ni Cu Zn Y Zr Nb Mo Tc Ru Rh Pd Ag Cd La Hf Ta W Re Os Ir Pt Au Hg Pb Bi Po At Rn Rf Db Sg Bh Hs Mt Un Uu Ub Ut Uq Up Uh Us Uo

  13. Basis Set "Stuttgart RLC ECP" (number of atoms 57)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

  14. ECP "Stuttgart RLC ECP" (number of atoms 57)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Zn Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Cs Ba Hg Tl Pb Bi Po At Rn Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr

  15. Basis Set "Stuttgart RSC ECP" (number of atoms 64)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db

  16. ECP "Stuttgart RSC ECP" (number of atoms 64)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd Cs Ba Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Hf Ta W Re Os Ir Pt Au Hg Ac Th Pa U Np Pu Am Cm Bk Cf Es Fm Md No Lr Db

Douglas-Kroll (DK) all-electron basis sets:

  1. Basis Set "cc-pVDZ DK" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  2. Basis Set "cc-pVTZ DK" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  3. Basis Set "cc-pVQZ DK" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  4. Basis Set "cc-pV5Z DK" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

Dyall's Modified Dirac (DmD) all-electron basis sets:

  1. Basis Set "cc-pvdz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  2. Basis Set "cc-pvdz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  3. Basis Set "cc-pvdz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  4. Basis Set "cc-pvdz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  5. Basis Set "cc-pvdz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  6. Basis Set "cc-pvdz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  7. Basis Set "cc-pvtz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  8. Basis Set "cc-pvtz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  9. Basis Set "cc-pvtz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  10. Basis Set "cc-pvtz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  11. Basis Set "cc-pvtz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  12. Basis Set "cc-pvtz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  13. Basis Set "cc-pvqz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  14. Basis Set "cc-pvqz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  15. Basis Set "cc-pvqz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  16. Basis Set "cc-pvqz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  17. Basis Set "cc-pvqz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  18. Basis Set "cc-pvqz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  19. Basis Set "cc-pv5z fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  20. Basis Set "cc-pv5z fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  21. Basis Set "cc-pv5z fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  22. Basis Set "cc-pv5z pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  23. Basis Set "cc-pv5z pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  24. Basis Set "cc-pv5z pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  25. Basis Set "aug-cc-pvdz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  26. Basis Set "aug-cc-pvdz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  27. Basis Set "aug-cc-pvdz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  28. Basis Set "aug-cc-pvdz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  29. Basis Set "aug-cc-pvdz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  30. Basis Set "aug-cc-pvdz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  31. Basis Set "aug-cc-pvtz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  32. Basis Set "aug-cc-pvtz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  33. Basis Set "aug-cc-pvtz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  34. Basis Set "aug-cc-pvtz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  35. Basis Set "aug-cc-pvtz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  36. Basis Set "aug-cc-pvtz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  37. Basis Set "aug-cc-pvqz fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  38. Basis Set "aug-cc-pvqz fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  39. Basis Set "aug-cc-pvqz fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  40. Basis Set "aug-cc-pvqz pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  41. Basis Set "aug-cc-pvqz pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  42. Basis Set "aug-cc-pvqz pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  43. Basis Set "aug-cc-pv5z fi sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  44. Basis Set "aug-cc-pv5z fi sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  45. Basis Set "aug-cc-pv5z fi sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  46. Basis Set "aug-cc-pv5z pt sf fw" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  47. Basis Set "aug-cc-pv5z pt sf lc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  48. Basis Set "aug-cc-pv5z pt sf sc" (number of atoms 20)
    H He B C N O F Ne Al Si P S Cl Ar Ga Ge As Se Br Kr

  49. Basis Set "dyall relpvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  50. Basis Set "dyall relpvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  51. Basis Set "dyall relpvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  52. Basis Set "dyall relrcpvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  53. Basis Set "dyall relrcpvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  54. Basis Set "dyall relrcpvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  55. Basis Set "dyall relpcpvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  56. Basis Set "dyall relpcpvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  57. Basis Set "dyall relpcpvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  58. Basis Set "dyall relapvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  59. Basis Set "dyall relapvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  60. Basis Set "dyall relapvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  61. Basis Set "dyall relrcapvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  62. Basis Set "dyall relrcapvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  63. Basis Set "dyall relrcapvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  64. Basis Set "dyall relpcapvdz fi sf fw" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  65. Basis Set "dyall relpcapvdz fi sf lc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  66. Basis Set "dyall relpcapvdz fi sf sc" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  67. Basis Set "dyall reldz aug" (number of atoms 15)
    Ga Ge As Se Br In Sn Sb Te I Tl Pb Bi Po At

  68. Basis Set "dyall nrpvdz fi" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  69. Basis Set "dyall nrpcpvdz fi" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  70. Basis Set "dyall nrrcpvdz fi" (number of atoms 18)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  71. Basis Set "dyall nrapvdz fi" (number of atoms 15)
    Ga Ge As Se Br In Sn Sb Te I Tl Pb Bi Po At

  72. Basis Set "dyall nrrcapvdz fi" (number of atoms 15)
    Ga Ge As Se Br In Sn Sb Te I Tl Pb Bi Po At

  73. Basis Set "dyall nrpcapvdz fi" (number of atoms 15)
    Ga Ge As Se Br In Sn Sb Te I Tl Pb Bi Po At

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Next: B. Sample input files Up: user Previous: 34. Acknowledgments   Contents
Jorge Garza Olguin 2003-04-28