[DFTB-Plus-User] diff. bet. dftb+ and gaussian

gxaaas gxaaas at gmail.com
Fri Mar 2 01:08:30 CET 2012


Hi all,
     One confusing point needs help. When did the comparison between dftb+ and Gaussian on frontier orbitals,  I found that  LUMO and LUMO+1 in dftb+  have the similar shape to LUMO+1 and LUMO in Gaussian, respectively.  Could some ones comment and suggest this point? Thanks!
The two input files go as follows:

  I:  DFTB+ input:
Geometry = GenFormat {
3 C
O H
     1   1  -2.4890360000E-01  -6.6684060000E-01   0.0000000000E+00
     2   2   7.1109640000E-01  -6.6684060000E-01   0.0000000000E+00
     3   2  -5.6935819000E-01   2.3809523000E-01   0.0000000000E+00
}

Driver = {}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0E-008  
  MaxSCCIterations = 1000
  Mixer = Broyden {}
  MaxAngularMomentum = {
    O = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 0.000000000000
  }
  SlaterKosterFiles = {
    O-O = "O-O.skf"
    O-H = "O-H.skf"
    H-H = "H-H.skf"
    H-O = "H-O.skf"
  }
}

Options = {
  WriteDetailedXML = Yes
  WriteEigenvectors = Yes
}

ParserOptions = {
  ParserVersion = 4
}


II:  Gaussian input,
     
# b3lyp/6-31g

Title Card Required

0 1
 O                 -0.24890360   -0.66684060    0.00000000
 H                  0.71109640   -0.66684060    0.00000000
 H                 -0.56935819    0.23809523    0.00000000
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