structure program


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Posted by Fredrik Blomgren on February 20, 2001 at 16:59:56:

Hello
Im having difficulties using the structure program in molcas 5.0. In the structure output file I get the following message:

Process canceled by abnormal final of the 'seward' program

In the output file of the system I get:

--- Start Module: /users/phc/agris/5.0/bin/structure.ksh at Tue Feb 20 16:38:23 MET 2001
Input File: /users/phc/blomgren/molcas/TEST/H2O ---
UX:rm: ERROR: Cannot access /stor/blomgren/83586/H2O.rctfld.input: No such file or directory
/users/phc/agris/5.0/bin/structure.ksh[72]: molcas: not found
UX:cat: ERROR: Cannot open /stor/blomgren/83586/19375.save.0: No such file or directory

It seems like the structure program can not find the H2O.rctfld.input file and can not create the 19375.save.0 file. Is this a bug?

Here are the input and script files:

***********
INPUT FILE:
***********

&structure &end
method rasscf
End of input

&seward &end
Title
H2O geom optimization
square
symmetry
X Y
Basis set
O.ano-s...3s2p1d.
O 0.0 0.0 0.0
End of basis
Basis set
H.ano-s...2s1p.
H 1.43354233 0.0000000 0.95295406
End of basis
End of input

&scf &end
Title
H2O ANO(321/21)
iterations
40
occupied
3 1 1 0
occnumbers
2.0 2.0 1.0
2.0
2.0
end of input

&rasscf &end
title
H2O ANO(321/21)
nactel
7 0 0
spin
2
inactive
1 0 0 0
ras2
3 2 1 0
lumorb
end of input

&alaska &end
end of input

&slapaf &end
internal coordiantes
b = bond H O
a = angle H O H(x)
vary
a
b
end of internal
iterations
25
fconstant
square
2
0.17524318 0.05557177
0.05557177 1.25350596
end of input

************
SCRIPT FILE:
************

#!/bin/ksh
#@ CPU 1
#@ MEMORY 300
#@ DISK 300
#@ TIME 5m

set -v
export HomeDir=/users/phc/blomgren/molcas/TEST
export Project=H2O
export WorkDir=$TEMP_DIR
export MOLCAS=/users/phc/agris/5.0
export MOLCASMEM=300
cd $WorkDir

### STRUCTURE ###

$MOLCAS/shell/molcas.shell run structure $HomeDir/$Project > $HomeDir/$Project.structure.out

cd
#du -ks $WorkDir
#rm -rf $WorkDir
#du -ks $WorkDir
exit

Please help
Thanks in advance

Fredrik





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