I have been trying to set up some calculations with Pt(II) complexes. While generating the core potentials and creating the atoms, there is a fatal error occurring.

Here is my input up to the occurrence of the error:
$ADFBIN/dirac < $ADFRESOURCES/Dirac/Pt.4d

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/O

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/N

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/C

rm FILE* logfile

$ADFBIN/dirac < $ADFRESOURCES/Dirac/H

rm FILE* logfile

mv TAPE12 t12.rel

$ADFBIN/adf <<eor
Create Pt $ADFRESOURCES/ZORA/IV/Pt.4d
Relativistic scalar zora
COREPOTENTIALS t12.rel &
 Pt 1
End
end input
eor

mv TAPE21 t21.Pt4d
rm [A-Z]* logfile

$ADFBIN/adf <<eor
Create O $ADFRESOURCES/ZORA/IV/O
Relativistic scalar zora
COREPOTENTIALS t12.rel &
 O 2
End
end input
eor

mv TAPE21 t21.O
rm [A-Z]* logfile

$ADFBIN/adf <<eor
Create N $ADFRESOURCES/ZORA/IV/N
COREPOTENTIALS t12.rel &
 N 3
End
end input
eor

This is the error message I am getting:

 <May07-2002> <08:50:12> ADF 2000.02 RunTime: May07-2002 08:50:12
 <May07-2002> <08:50:12> Nitrogen (IV)
 <May07-2002> <08:50:12> RunType : CREATE
 <May07-2002> <08:50:12> Net Charge: 0 (Nuclei minus Electrons)
 <May07-2002> <08:50:12> Symmetry : ATOM
 <May07-2002> <08:50:12> FATAL ERROR(S) IN ATTACHED FILES
 <May07-2002> <08:50:12> archec: can't find IP2TIDS
 <May07-2002> <08:50:12> FATAL ERROR(S) IN ATTACHED FILES
 <May07-2002> À8:50:12> WARNING: not all scratch files were closed
 <May07-2002> <08:50:12> END
ERROR DETECTED

I first encountered this problem last week. I deleted all previous files and directories in order to start clean several times. Also, I have tried to substitute other atoms in place on the TAPE12 > t12.rel file. For whatever reason, it would appear that the fatal error is ocurring on the third indice and corrupts everything at that point and past.

Thank you for your time. I apologize for the inconvenience of the long message.

Respectfully,

William

William Delfs
wjdelfs_at_inst.augie.edu
Augustana College
2001 S. Summit Ave.
Sioux Falls, SD 57197
(605)274-4454
Received on 2002-05-07 17:42:17