[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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