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【分享】量化标准基组使用范围
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刚刚接触量化计算的朋友对所选择基组使用范围不太清楚，经常出现一些莫名其妙的错误，甚至导致计算结果完全不可靠，现在本人从网络里面发现一个标准基组的使用范围说明资料，与大家共享。 附件是排版好的word版本，内容与下面贴的均相同 同时也提供word版本的网盘下载，有效时间估计一个星期。 http://g.zhubajie.com/urllink.php?id=5002957wm4vv3a4j8eub4bo 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-AC05-76RL01830. 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 4.4 have been corrected in the current library of NWChem version 4.6. The changes are listed below: 1. Basis Set "Stuttgart RLC ECP" Element: I Effective core potential has been changed and now conforms to the published from by Bergner et al. (Mol. Phys. 1993). 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 |
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