Dear Users,

I got a small problem (it seems). I wanted to run
TDDFT onf Zn-porphyrin, i also decided to use LB94 GGA
correction (as recomended in the user's guide). The
programme seems to run smoothly but, all of a sudden
it stops with out any error message.
The input and end of the output i give in the mail.
INPUT (without Create lines!)
--------
$ADFBIN/adf << eor
TITLE znpor excited
noprint sfo,frag,functions

XC
  GGA LB94
END

FRAGMENTS
  Zn t21.zn2ptzp
   N t21.ndzp
   C t21.cdzp
   H t21.hdzp
END

INTEGRATION 5.0

excitations
onlysing
Davidson &
E.U 10
subend
end

ATOMS
Zn 0.000000 0.000000 0.000000
-------------molecule specfication------
END

END INPUT
eor
scp TAPE21 landau:ADF/ZN/znpor-lb94.t21
rm [A-Z]* logfile
rm t21*

. /usr/local/chem/adf/1999/term_adf

------------
The output is (only the end part i give). The
programme end absruptly, with incomplete line!)

===============================
 M O D E L P A R A M E T E R S
 ===============================

 DENSITY FUNCTIONAL POTENTIAL (scf)
    LDA: VWN
    Gradient Corrections: LB94
                        == Not Default ==
 DENSITY FUNCTIONAL ENERGY (post-scf)
    Gradient Corrections: Becke88
Perdew86 == Not Default ==

 SPIN (restricted / unrestr.)
    Molecule: Restricted
    Fragments: Restricted

and other things

=====
 S C F
 =====

 CYCLE 1
 orbitals (Q,E):
A1g and others are given but it stops at

 B1.u :1...6 ( 2.00 -0.6352) ( 0.00
-0.4243) ( 0.00 -0.2861) ( 0.00 0.1296)
                     ( 0.00 0.3697) ( 0.00
0.5674)
 B2.u :1...6 ( 2.00 -0.6998) ( 2.00
-0.5900) ( 0.00 -0.3705) ( 0.00 0.1183)
                     ( 0.00 0.3353) ( 0.00
0.6503)
 E1.u :1...21

---------

WHAT IS THE PROBLEM

can anyone help me.

thanks
kiran boggavarapu
KUleuven
Belgium

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Received on 2001-11-28 00:10:40