Fuster Franck

Gaussian input

Set out=wfn in the Route section and give the name of the wfn file at the end of the molecule specification. The title first word (contiguous non blaink characters) are used to form the file names in, it might be dangerous to use non alpha numerical characters.

Hartree Fock or DFT calculations

Example: C₄H₄ tetrahedrane

# P HF/6-311++G(2df,2p) opt out=wfn

tetrahedrane

0,1
C -0.524831 0.524831 0.524831
C 0.524831 -0.524831 0.524831
C -0.524831 -0.524831 -0.524831
C 0.524831 0.524831 -0.524831
H -1.134794 1.134794 1.134794
H 1.134794 -1.134794 1.134794
H -1.134794 -1.134794 -1.134794
H 1.134794 1.134794 -1.134794

tetrahedrane.wfn

Condensed Fukui function

To compute condensed Fukui functions over basins it is necessary to set IOP(99/18=1) such in the following example:

BeCl₂ : input for condensed Fukui function calcualtion

#P B3LYP/6-31G** popt iop(99/18=1) out=wfn

BeCl2

0, 1
Cl
Be 1 r
X 2 1.0 1 90.0
Cl 2 r 3 90.0 1 180.0

r=1.62

becl2.wfn

Post Hartree Fock calculations

The NaturalOrbitals or NaturalSpinOrbitals should be specified as options for the population keyword and all in the density one.

Closed shell example: water molecule

> #CISD/6-31G** popt pop=no density=all out=wfn

H2O

0 1
H
O 1 r
H 2 r 1 a

r=1.0
a=110.0

h2ono.wfn

Open shell example: CH₃ radical

#P CISD/6-31G** popt pop=NaturalSpin density=all out=wfn

CH3no

0 2
H
C 1 r
H 2 r 1 120.0
H 2 r 1 120.0 3 180.0

r=1.07

ch3no.wfn


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