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A. Standard Basis Sets

Basis sets and effective core potentials were obtained (1/1/2002) 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 4.0 have been corrected in the current library of NWChem version 4.1. The changes are listed below:

  1. Basis Set "aug-cc-pVTZ"
    Element: Br
    Correction of the diffuse s-exponent from 0.041601 to 0.045593.

  2. Basis Set "cc-pV5Z"
    Element: Ar
    Questionable contraction coefficients were replaced with HF AO's.

  3. Basis Set "Stuttgart RSC 1997 ECP"
    Element: Ba
    This basis was called Stuttgart RSC ECP in version 4.0. The 4th s- and p-primitive are now uncontracted.

  4. ECP "LANL2DZ ECP"
    Element: K and Ca
    The ECP was defined with a core of 18 electrons, inconsistent with the other elements in this series (3d has 10 electron core). The ECP has been replaced with the Hay-Wadt ECP used in Hay-Wadt VDZ.

IMPORTANT NOTE: The Stuttgart basis set and ECP developers have recently developed a new set of Stuttgart RSC ECP's for the Lanthanide series of elements. This new set is now called "Stuttgart RSC ECP", while the previous, and most widely used, set has been renamed to "Stuttgart RSC 1997 ECP" in both the EMSL Basis Set library and in the NWChem basis set library.

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. Additional DmD basis sets are available in the directory nwchem/contrib/basissets/Dyall_DMD.

Here is a list of known all-electron non-relativistic, DK and DmD basis sets, effective core potentials with their respective basis sets, fitting basis sets, and Polarization, Diffuse and Core-valence sets of functions, 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 21)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sr

  2. Basis Set "STO-3G" (number of atoms 53)
    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

  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 18)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar

  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 "6-31G*" (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

  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 "6-31++G" (number of atoms 20)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

  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 25)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I

  23. Basis Set "6-311G*" (number of atoms 25)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I

  24. Basis Set "6-311G**" (number of atoms 25)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I

  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 20)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

  27. Basis Set "6-311G(2df,2pd)" (number of atoms 12)
    H He Li Be B C N O F Ne K Ca

  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 20)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

  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 19)
    H He Li Be B C N O F Ne Na Al Si P S Cl Ar K Cs

  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 13)
    H Li B C N O F Ne Al Si P S Cl

  40. Basis Set "DZP (Dunning)" (number of atoms 13)
    H Li 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 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

  43. Basis Set "cc-pVTZ" (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

  44. Basis Set "cc-pVQZ" (number of atoms 22)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se

  45. Basis Set "cc-pV5Z" (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

  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 "pV6Z" (number of atoms 4)
    H C N O

  48. Basis Set "cc-pVDZ(seg-opt)" (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

  49. Basis Set "cc-pVTZ(seg-opt)" (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

  50. Basis Set "cc-pVQZ(seg-opt)" (number of atoms 4)
    H He C O

  51. Basis Set "cc-pCVDZ" (number of atoms 12)
    Li Be B C N O F Ne Na Mg Si Cl

  52. Basis Set "cc-pCVTZ" (number of atoms 13)
    Li Be B C N O F Ne Na Mg Si P Cl

  53. Basis Set "cc-pCVQZ" (number of atoms 13)
    Li Be B C N O F Ne Na Mg Si P Cl

  54. Basis Set "cc-pCV5Z" (number of atoms 8)
    B C N O F Ne Na Mg

  55. Basis Set "cc-pCV6Z" (number of atoms 1)
    O

  56. Basis Set "aug-cc-pVDZ" (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

  57. Basis Set "aug-cc-pVTZ" (number of atoms 23)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br

  58. Basis Set "aug-cc-pVQZ" (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

  59. 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

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

  61. Basis Set "aug-cc-pCVDZ" (number of atoms 7)
    B C N O F Na Mg

  62. Basis Set "aug-cc-pCVTZ" (number of atoms 8)
    B C N O F Ne Na Mg

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

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

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

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

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

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

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

  70. Basis Set "cc-pV(D+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  71. Basis Set "cc-pV(T+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  72. Basis Set "cc-pV(Q+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  73. Basis Set "cc-pV(5+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  74. Basis Set "cc-pV(6+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  75. Basis Set "aug-cc-pV(D+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  76. Basis Set "aug-cc-pV(T+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  77. Basis Set "aug-cc-pV(Q+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  78. Basis Set "aug-cc-pV(5+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  79. Basis Set "aug-cc-pV(6+d)Z" (number of atoms 6)
    Al Si P S Cl Ar

  80. Basis Set "Feller Misc. CVDZ" (number of atoms 1)
    K

  81. Basis Set "Feller Misc. CVTZ" (number of atoms 1)
    K

  82. Basis Set "Feller Misc. CVQZ" (number of atoms 1)
    K

  83. Basis Set "GAMESS VTZ" (number of atoms 16)
    H Be B C N O F Ne Na Mg Al Si P S Cl Ar

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

  85. Basis Set "Partridge Uncontr. 1" (number of atoms 36)
    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

  86. 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

  87. 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

  88. 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

  89. 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

  90. 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

  91. Basis Set "Ahlrichs TZV" (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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

  107. Basis Set "NASA Ames cc-pVTZ" (number of atoms 1)
    Ti

  108. Basis Set "NASA Ames cc-pVQZ" (number of atoms 1)
    Ti

  109. Basis Set "NASA Ames cc-pV5Z" (number of atoms 1)
    Ti

  110. Basis Set "NASA Ames cc-pCVTZ" (number of atoms 1)
    Ti

  111. Basis Set "NASA Ames cc-pCVQZ" (number of atoms 1)
    Ti

  112. Basis Set "NASA Ames cc-pCV5Z" (number of atoms 1)
    Ti

  113. Basis Set "Sadlej pVTZ" (number of atoms 19)
    H Li Be C N O F Na Mg Si P S Cl K Ca Br Rb Sr I

  114. 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 28)
    H He Li Be B C N O F Ne Na Mg 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 64)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Sc Ti V Cr Mn Fe Co Ni Cu Zn

  5. Basis Set "Ahlrichs Coulomb Fitting" (number of atoms 70)
    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 Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At

  6. 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

Effective core potentials and their respective basis sets:

  1. Basis Set "Hay-Wadt MB (n+1) ECP" (number of atoms 32)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Ta W Re Os Ir Pt Au

  2. ECP "Hay-Wadt MB (n+1) ECP" (number of atoms 32)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Ta W Re Os Ir Pt Au

  3. Basis Set "Hay-Wadt VDZ (n+1) ECP" (number of atoms 32)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Ta W Re Os Ir Pt Au

  4. ECP "Hay-Wadt VDZ (n+1) ECP" (number of atoms 32)
    K Ca Sc Ti V Cr Mn Fe Co Ni Cu Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cs Ba La Ta W Re Os Ir Pt Au

  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 58)
    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

  7. Basis Set "LANL2DZdp ECP" (number of atoms 19)
    H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi

  8. ECP "LANL2DZdp ECP" (number of atoms 13)
    Si P S Cl Ge As Se Sn Sb Te I Pb Bi

  9. 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

  10. 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

  11. 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

  12. 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

  13. 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
  14. 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

  15. 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

  16. 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

  17. Basis Set "Stuttgart RSC 1997 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

  18. ECP "Stuttgart RSC 1997 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

  19. Basis Set "Stuttgart RSC Segmented/ECP" (number of atoms 15)
    La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

  20. ECP "Stuttgart RSC Segmented/ECP" (number of atoms 15)
    La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

  21. Basis Set "Stuttgart RSC ANO/ECP" (number of atoms 15)
    La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

  22. ECP "Stuttgart RSC ANO/ECP" (number of atoms 15)
    La Ce Pr Nd Pm Sm Eu Gd Tb Dy Ho Er Tm Yb Lu

  23. Basis Set "SDB-cc-pVTZ" (number of atoms 12)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe

  24. ECP "SDB-cc-pVTZ" (number of atoms 12)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe

  25. Basis Set "SDB-cc-pVQZ" (number of atoms 12)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe

  26. ECP "SDB-cc-pVQZ" (number of atoms 12)
    Ga Ge As Se Br Kr In Sn Sb Te I Xe

  27. Basis Set "SDB-aug-cc-pVTZ" (number of atoms 10)
    Ga Ge As Se Br In Sn Sb Te I

  28. ECP "SDB-aug-cc-pVTZ" (number of atoms 30)
    Ga Ge As Se Br In Sn Sb Te I Ga Ge As Se Br In Sn Sb Te I

  29. Basis Set "SDB-aug-cc-pVQZ" (number of atoms 10)
    Ga Ge As Se Br In Sn Sb Te I

  30. ECP "SDB-aug-cc-pVQZ" (number of atoms 10)
    Ga Ge As Se Br In Sn Sb Te I

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

Polarization functions:

  1. Basis Set "STO-3G* Polarization" (number of atoms 8)
    Na Mg Al Si P S Cl Ar

  2. Basis Set "3-21G* Polarization" (number of atoms 8)
    Na Mg Al Si P S Cl Ar

  3. Basis Set "6-31G* Polarization" (number of atoms 27)
    Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Co Ni Cu Zn

  4. Basis Set "6-31G** Polarization" (number of atoms 29)
    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 Co Ni Cu Zn

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

  6. Basis Set "6-311G** Polarization" (number of atoms 25)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br Kr I

  7. Basis Set "Pople (2d,2p) Polarization" (number of atoms 26)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Ga Ge As Se Br Kr

  8. Basis Set "Pople (2df,2pd) Polarization" (number of atoms 12)
    H He Li Be B C N O F Ne K Ca

  9. Basis Set "Pople (3df,3pd) Polarization" (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 "HONDO7 Polarization" (number of atoms 17)
    H He Be B C N O F Ne Na Mg Al Si P S Cl Ar

  11. Basis Set "Huzinaga Polarization" (number of atoms 22)
    K Ca Ga Ge As Se Br Kr Rb Sr In Sn Sb Te I Xe Tl Pb Bi Po At Rn

  12. Basis Set "DHMS Polarization" (number of atoms 15)
    H He Li Be B C N O F Ne Al Si P S Cl

  13. Basis Set "Binning-Curtiss (1d) Polarization" (number of atoms 6)
    Ga Ge As Se Br Kr

  14. Basis Set "Binning-Curtiss (df) Polarization" (number of atoms 6)
    Ga Ge As Se Br Kr

  15. Basis Set "Ahlrichs Polarization" (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

  16. Basis Set "Glendening Polarization" (number of atoms 3)
    K Rb Cs

  17. Basis Set "Blaudeau Polarization" (number of atoms 2)
    K Ca

  18. Basis Set "LANL2DZdp ECP Polarization" (number of atoms 19)
    H C N O F Si P S Cl Ge As Se Br Sn Sb Te I Pb Bi

  19. Basis Set "Dunning-Hay Rydberg" (number of atoms 12)
    B C N O F Ne Al Si P S Cl Ar

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

Diffuse functions:

  1. Basis Set "Pople-style Diffuse" (number of atoms 19)
    H Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca

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

  3. Basis Set "aug-cc-pVDZ Diffuse" (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

  4. Basis Set "aug-cc-pVTZ Diffuse" (number of atoms 23)
    H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar Ga Ge As Se Br

  5. Basis Set "aug-cc-pVQZ Diffuse" (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

  6. Basis Set "aug-cc-pV5Z Diffuse" (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 "aug-cc-pV6Z Diffuse" (number of atoms 14)
    H He B C N O F Ne Al Si P S Cl Ar

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

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

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

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

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

  13. Basis Set "aug-cc-pV(D+d)Z Diffuse" (number of atoms 6)
    Al Si P S Cl Ar

  14. Basis Set "aug-cc-pV(T+d)Z Diffuse" (number of atoms 6)
    Al Si P S Cl Ar

  15. Basis Set "aug-cc-pV(Q+d)Z Diffuse" (number of atoms 6)
    Al Si P S Cl Ar

  16. Basis Set "aug-cc-pV(5+d)Z Diffuse" (number of atoms 6)
    Al Si P S Cl Ar

  17. Basis Set "aug-cc-pV(6+d)Z Diffuse" (number of atoms 6)
    Al Si P S Cl Ar

  18. Basis Set "SDB-aug-cc-pVTZ Diffuse" (number of atoms 10)
    Ga Ge As Se Br In Sn Sb Te I

  19. Basis Set "SDB-aug-cc-pVQZ Diffuse" (number of atoms 10)
    Ga Ge As Se Br In Sn Sb Te I

Core-valence functions:

  1. Basis Set "Core/val. Functions (cc-pCVDZ)" (number of atoms 12)
    Li Be B C N O F Ne Na Mg Si Cl

  2. Basis Set "Core/val. Functions (cc-pCVTZ)" (number of atoms 13)
    Li Be B C N O F Ne Na Mg Si P Cl

  3. Basis Set "Core/val. Functions (cc-pCVQZ)" (number of atoms 13)
    Li Be B C N O F Ne Na Mg Si P Cl

  4. Basis Set "Core/val. Functions (cc-pCV5Z)" (number of atoms 8)
    B C N O F Ne Na Mg

  5. Basis Set "Core/val. Functions (cc-pCV6Z)" (number of atoms 1)
    O

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2003-10-08