Dear ADF users,

I am trying to run some ADF calculations on metal-phthalocyanines.

My objective is to use the ADF feature that allows me to see the percentage
of each
atomic orbital in the molecular orbital.

On Gaussian'98, I am running a B3LYP calculation using the 6-31G(d,p) basis
set.

My first question is:

1) What is the most compatible calculation that I can run on ADF?

Using some help from the next door friends, I build a input file. In that
calculation,
I am using the GGA approximation and the BLYP functional. The basis set is
III/H, III/C, III/N and IV/Fe.

When I run the calculation and look to the results, something very strange
is there.
There are occupied orbitals among the non-occupied orbitals. And that
happens for
the Fe phthalocyanine, but not for the other ones. The Gaussian'98 calculation
for this molecule required several SCF cycles, but the result is like I
should expect.

On the Gaussian'98 orbitals, there are no occupied orbitals among the
non-occupied
ones.

I don't know if there is some additional keyword that I should provide in
the ADF input for this case.
I just tried to increase the SCF precision.

Thanks for your help! Any hints will be appreciated.

Demetrio Filho

#! /bin/sh
$TESTBIN/start $TESTBIN/adf <<eor
create H $ADFRESOURCES/III/H
xc
gga blyp
end
end input
eor
mv TAPE21 t21.H
rm [A-Z]* logfile
$TESTBIN/start $TESTBIN/adf <<eor
create C $ADFRESOURCES/III/C
xc
gga blyp
end
end input
eor
mv TAPE21 t21.C
rm [A-Z]* logfile

$TESTBIN/start $TESTBIN/adf <<eor
create N $ADFRESOURCES/III/N
xc
gga blyp
end
end input
eor
mv TAPE21 t21.N
rm [A-Z]* logfile

$TESTBIN/start $TESTBIN/adf <<eor
create Fe $ADFRESOURCES/IV/Fe
xc
gga blyp
end
end input
eor
mv TAPE21 t21.Fe
rm [A-Z]* logfile
$TESTBIN/start $TESTBIN/adf <<eor
title Fe phthalocyanine
SCF
ITERATIONS 2000
CONVERGE 1e-10 1e-10
END
xc
gga blyp
end
atoms cartesian
Fe 0.000000 0.000000 0.000000
N 1.986825 0.000000 0.000000
C 2.781946 1.119933 0.000000
C 2.781946 -1.119933 0.000000
N 2.390650 2.390652 0.000000
N 2.390650 -2.390652 0.000000
C 4.182030 0.704924 0.000000
C 4.182030 -0.704924 0.000000
C 5.376737 1.425400 0.000000
C 5.376737 -1.425400 0.000000
C 6.569384 0.703861 0.000000
C 6.569384 -0.703861 0.000000
H 5.367523 2.510291 0.000000
H 5.367523 -2.510291 0.000000
H 7.517242 1.233915 0.000000
H 7.517242 -1.233915 0.000000
N -1.986825 0.000000 0.000000
C -2.781946 1.119933 0.000000
C -2.781946 -1.119933 0.000000
N -2.390650 2.390652 0.000000
N -2.390650 -2.390652 0.000000
C -4.182030 0.704924 0.000000
C -4.182030 -0.704924 0.000000
C -5.376737 1.425400 0.000000
C -5.376737 -1.425400 0.000000
C -6.569384 0.703861 0.000000
C -6.569384 -0.703861 0.000000
H -5.367523 2.510291 0.000000
H -5.367523 -2.510291 0.000000
H -7.517242 1.233915 0.000000
H -7.517242 -1.233915 0.000000
N 0.000000 1.986825 0.000000
C 1.119933 2.781946 0.000000
C -1.119933 2.781946 0.000000
C 0.704924 4.182030 0.000000
C -0.704924 4.182030 0.000000
C 1.425400 5.376737 0.000000
C -1.425400 5.376737 0.000000
C 0.703861 6.569384 0.000000
C -0.703861 6.569384 0.000000
H 2.510291 5.367523 0.000000
H -2.510291 5.367523 0.000000
H 1.233915 7.517242 0.000000
H -1.233915 7.517242 0.000000
N 0.000000 -1.986825 0.000000
C 1.119933 -2.781946 0.000000
C -1.119933 -2.781946 0.000000
C 0.704924 -4.182030 0.000000
C -0.704924 -4.182030 0.000000
c 1.425400 -5.376737 0.000000
C -1.425400 -5.376737 0.000000
C 0.703861 -6.569384 0.000000
C -0.703861 -6.569384 0.000000
H 2.510291 -5.367523 0.000000
H -2.510291 -5.367523 0.000000
H 1.233915 -7.517242 0.000000
H -1.233915 -7.517242 0.000000
end
fragments
Fe t21.Fe
C t21.C
N t21.N
H t21.H
end
endinput
eor
Received on 2001-08-16 05:07:17