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[交流] 【求助】谁能详解一下这个基组(cc-PVDZ)的含义？

#  aug-cc-pVDZ  EMSL  Basis Set Exchange Library  3/11/09 4:49 PM
# Elements                            References
# --------                            ----------
# H    : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
# Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
# Na - Mg: D.E. Woon and T.H. Dunning, Jr.  (to be published)
# Al - Ar: D.E. Woon and T.H. Dunning, Jr.  J. Chem. Phys. 98, 1358 (1993).
# Ca    : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002).
#

# Elements                            References
# --------                            ---------
#  H :  T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
#  He :  D.E. Woon and T.H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
#  B - F:  R.A. Kendall, T.H. Dunning, Jr. and R.J. Harrison, J. Chem. Phys. 96,
#       6796 (1992).
# Al - Cl: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
#

BASIS "ao basis" PRINT
#BASIS SET: (5s,2p) -> [3s,2p]
H S
   13.0100000             0.0196850
   1.9620000             0.1379770
   0.4446000             0.4781480
H S
   0.1220000             1.0000000
H S
   0.0297400             1.0000000
H P
   0.7270000             1.0000000
H P
   0.1410000             1.0000000
#BASIS SET: (10s,5p,2d) -> [4s,3p,2d]
C S
6665.0000000             0.0006920          -0.0001460
1000.0000000             0.0053290          -0.0011540
228.0000000             0.0270770          -0.0057250
   64.7100000             0.1017180          -0.0233120
   21.0600000             0.2747400          -0.0639550
   7.4950000             0.4485640          -0.1499810
   2.7970000             0.2850740          -0.1272620
   0.5215000             0.0152040             0.5445290
C S
   0.1596000             1.0000000
C S
   0.0469000             1.0000000
C P
   9.4390000             0.0381090
   2.0020000             0.2094800
   0.5456000             0.5085570
C P
   0.1517000             1.0000000
C P
   0.0404100             1.0000000
C D
   0.5500000             1.0000000
C D
   0.1510000             1.0000000
END

哪位大侠能详解一下这个基组的含义？列行数据代表什么意思？？？感激不尽。。

[ Last edited by lei0736 on 2009-3-13 at 11:09 ]

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1楼 2009-03-12 21:20:17

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purplekey

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xuefei06(金币+3,VIP+0):thanks！ 3-13 23:37
maomao1210(金币+3,VIP+0):虽然是copy维基百科里面的，还是表示感谢。 3-14 09:29

cc-pvdz=correlation consistent polarized valence double zeta
Correlation consistent basis sets
Some of the most widely used basis sets are those developed by Dunning and coworkers, since they are designed to converge systematically to the complete basis set (CBS) limit using extrapolation techniques. For first- and second-row atoms, the basis sets are cc-pVNZ where N=D,T,Q,5,6,... (D=double, T=triples, etc.). The 'cc-p', stands for 'correlation consistent polarized' and the 'V' indicates they are valence only basis sets. They include successively larger shells of polarization (correlating) functions (d, f, g, etc.). More recently these 'correlation consistent polarized' basis sets have become widely used and are the current state of the art for correlated or post Hartree-Fock calculations. Examples of these are:

cc-pVDZ - Double-zeta
cc-pVTZ - Triple-zeta
cc-pVQZ - Quadruple-zeta
cc-pV5Z - Quintuple-zeta, etc.
aug-cc-pVDZ, etc. - Augmented versions of the preceding basis sets with added diffuse functions
For third-row atoms, additional functions are necessary; these are the cc-pV(N+d)Z basis sets. Even larger atoms require the cc-pVNZ-PP and cc-pVNZ-DK families of basis sets, where PP and DK stand for pseudopotential and Douglas-Kroll, respectively.

These basis sets can be augmented with core functions for geometric and nuclear property calculations, and with diffuse functions for electronic excited-state calculations, electric field property calculations, and long-range interactions, such as van der Waals forces. A recipe for constructing additional augmented functions exists; as many as five augmented functions have been used in second hyperpolarizability calculations in the literature. Because of the rigorous construction of these basis sets, extrapolation can be done for almost any property.

H-He B-Ne Al-Ar
cc-pVDZ [2s1p] → 5 func. [3s2p1d] → 14 func. [4s3p1d] → 18 func.
cc-pVTZ [3s2p1d] → 14 func. [4s3p2d1f] → 30 func. [5s4p2d1f] → 34 func.
cc-pVQZ [4s3p2d1f] → 30 func. [5s4p3d2f1g] → 55 func. [6s5p3d2f1g] → 59 func.

To understand how to get the number of functions take the cc-pVDZ basis set for H: There are two s (L=0) orbitals and one p (L=1) orbital that has 3 components along the z axis (mL=-1,0,1) corresponding to px, py and pz. Thus, five spatial orbitals in total. Note that each orbital can hold two electrons of opposite spin.

[ Last edited by purplekey on 2009-3-13 at 22:08 ]