Hello.
        I am trying to calculate photoelectrons energies of the 1s and 2s
orbitals. The calculations are carried out in 4 steps: i) created mode;
ii) atomic core hole; iii) geometry optimization of the neutral
molecule and vi) molecular core hole.
        To N2O is all right, but H2O and CH4 molecules, in the step 4
both the molecules were classified as C(LIN), although of in the 3
step both were classified correctly.

        Exemple of the output of the water.
 
 Parallel Execution: Process Information
 =======================================
 
 Actual Number of Tasks running: 1
 The Master (kid 0) runs on host localhost
(INPUT FILE)
title H2O - core hole 1s of the O
noprint sfofragpop fragsfo
print ekin
eprint
SFO noeig noovl
end
xc
gradients pw86x pw91c
end
symmetry C(2V)
integration 5
ATOMS
O 0.000000 0.000000 0.026332 f=O_ch
H 0.000000 0.767614 0.628206 f=H
H 0.000000 -0.767614 0.628206 f=H
end
fragments
O_ch t21O_ch
H t21H
end
unrestricted
charge 1 1
occupations
a1 1 1 1 // 0 1 1
b2 1 // 1
b1 1 // 1
end
end input
 
 *******************************************************************************
 * *
 * ------------------------------------- *
 * Amsterdam Density Functional (ADF) 2000.02 17 July, 2000 *

[...]
 
 WARNING: the symmetry specified in input ( C(2V) ) is not the full symmetry ( C(LIN) ).

        Why does it insist on labeling the molecule with C(LIN) symmetry?
        To the C5H12 e Si5H12 molecules occur a segmentation fault as
presented below:

/usr/local/ADF/bin/adf: line 209: 3876 Segmentation fault $PROG $@

to the C5H12 and

/usr/local/ADF/bin/adf: line 209: 3908 Segmentation fault $PROG $@

to the Si5H12.
        The output file is break in

[...]
 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA: VWN
    Gradient Corrections: PW91c PW86x == Not Default ==
 
 SPIN (restricted / unrestr.)
    Molecule: UNrestricted == Not Default ==
    Fragments: Restricted
 
 OTHER ASPECTS
    Relativistic Corrections: ---
    Core Treatment: Frozen Orbital(s)
 
    Electric Field: ---

        I already tried: i) set symmetry NOSYM; ii) set symmetry
NOSYM and not use molecular orientation requirements presented in the
page 208 of the User's Guide; iii) the occupations were declared of
differents forms as presented in the page 78; vi) many others small
input changes.
        Where is my mistake?
        Thanks in advance.

ps. the input to the N2O is presented below

#! /bin/csh

# create atomic TAPE21's

rm [A-Z]* logfile

# 1 step

$ADFBIN/adf -n1 <<eor
create N file=/usr/local/ADF/atomicdata/ZORA/III/N
xc
gradients pw86x pw91c
end
end input
eor
mv TAPE21 t21N

rm [A-Z]* logfile

$ADFBIN/adf -n1 <<eor
create O file=/usr/local/ADF/atomicdata/ZORA/III/O
xc
gradients pw86x pw91c
end
end input
eor

mv TAPE21 t21O

# 2 step
# prepare the Nitrogen core hole restricted to be used as fragment

rm [A-Z]* logfile

$ADFBIN/adf <<eor
title N atom core hole
noprint sfofragpop fragsfo
print ekin
eprint
SFO noeig noovl
end
xc
gradients pw86x pw91c
end
symmetry ATOM
integration 5
ATOMS
N 0.0 0.0 0.0
end
fragments
N t21N
end
occupations
s 1 2
p 3
end
end input
eor

mv TAPE21 t21N_ch

# 3 step
# now perform the restricted ground state molecule for analysis later

rm [A-Z]* logfile

$ADFBIN/adf <<eor
title NNO
noprint sfofragpop fragsfo
print ekin
eprint
SFO noeig noovl
end
xc
gradients pw86x pw91c
end
symmetry C(lin)
integration 5
ATOMS
N 0.0 0.0 -1.1284
N 0.0 0.0 0.0
O 0.0 0.0 1.1841
end

fragments
N t21N
O t21O
end
end input
eor

mv TAPE21 t21NNO

# 4 step
# core hole nr. 1

rm [A-Z]* logfile

$ADFBIN/adf <<eor
title NNO unr. core hole
noprint sfofragpop fragsfo
print ekin
eprint
SFO noeig noovl
end
xc
gradients pw86x pw91c
end
symmetry C(lin)
integration 5
ATOMS
N 0.0 0.0 -1.1284 f=N_ch
N 0.0 0.0 0.0 f=N
O 0.0 0.0 1.1841 f=O
end

fragments
N_ch t21N_ch
N t21N
O t21O
end
unrestricted
charge 1 1
occupation
  sigma 1 1 1 4 // 1 0 1 4
  pi 4 // 4
end
end input
eor

mv TAPE21 t21NNO_ch
rm [A-Z]* logfile

--
Maximiliano Segala       Instituto de Quimica - UNICAMP 
msegala_at_iqm.unicamp.br   Cx.P. 6154 13083-970 Campinas SP