Posted by Mahalakshmi on March 06, 2001 at 17:27:38:
Hi,
I have been trying to do a geometry optimization
for B3N. Initially there is an error in structure
itself and program does still rasscf and then
there is an error and it does not do alaska or
slapaf program.
The job file consisting of errors is given below.
I shall also attach the input files. Could you
please point out to me how to rectify the error ?
The input files will be attached below the job
file output present below.
Thanking You,
Mahalakshmi
Job FIle output Below :
--- Start Module: /chem/Molcas/molcas5.0/bin/structure.ksh at Tue Feb 27 09:13:04 CST 2001
Input File: /worklv/lakshmi/B3N/B3N.structure.input ---
UX:rm: ERROR: Cannot access /worklv/lakshmi/B3N/B3N.rctfld.input: No such file or directory
--- Start Module: /chem/Molcas/molcas5.0/bin/seward.exe at Tue Feb 27 09:13:05 CST 2001
Input File: temp.input ---
grabit: MOLCASMEM is 125
grabit: MOLCASDISK is not defined
grabit: MOLCASDISK is not defined
grabit: MOLCASRAMD not defined
grabit: Block at 0
real 2m52.76s
user 2m7.10s
sys 0m15.60s
--- Stop Module: /chem/Molcas/molcas5.0/bin/seward.exe at Tue Feb 27 09:15:58 CST 2001 /rc= 0 ---
--- Start Module: /chem/Molcas/molcas5.0/bin/scf.exe at Tue Feb 27 09:16:00 CST 2001
Input File: temp.input ---
grabit: MOLCASMEM is 125
grabit: MOLCASDISK is not defined
grabit: MOLCASRAMD not defined
grabit: Block at 0
grabit: MOLCASRAMD not defined
grabit: Block at 0
real 2m7.12s
user 0m58.09s
sys 0m13.59s
--- Stop Module: /chem/Molcas/molcas5.0/bin/scf.exe at Tue Feb 27 09:18:08 CST 2001 /rc= 0 ---
--- Start Module: /chem/Molcas/molcas5.0/bin/rasscf.exe at Tue Feb 27 09:18:10 CST 2001
Input File: temp.input ---
grabit: MOLCASMEM is 125
grabit: MOLCASDISK is not defined
grabit: MOLCASRAMD not defined
grabit: Block at 0
grabit: MOLCASRAMD not defined
grabit: Block at 0
real 2m33.21s
user 2m3.44s
sys 0m25.10s
--- Stop Module: /chem/Molcas/molcas5.0/bin/rasscf.exe at Tue Feb 27 09:20:44 CST 2001 /rc= 16 ---
UX:cat: ERROR: Cannot open /worklv/lakshmi/B3N/11347.save.0: No such file or directory
real 7m40.80s
user 5m9.31s
sys 0m58.52s
--- Stop Module: /chem/Molcas/molcas5.0/bin/structure.ksh at Tue Feb 27 09:20:45 CST 2001 /rc=1 ---
Input Files :
&STRUCTURE &END
Method rasscf
!ln -fs $Project.Relax.STO-3G RELAX
Input seward $WorkDir/$Project.seward.input
Input scf $WorkDir/$Project.scf.input
Input rasscf $WorkDir/$Project.rasscf.input
Input alaska $WorkDir/$Project.alaska.input
Input slapaf $WorkDir/$Project.slapaf.input
End of input
&SEWARD &END
Title
Boron Nitride
Symmetry
X Y
Basis set
B.CC-PVTZ.Dunning.10s5p2d1f.4s3p2d1f..
B1 0.0000000000 0.0000000000 0.0000000000
B2 0.0000000000 0.0000000000 4.9945700000
B3 0.0000000000 0.0000000000 7.9122300000
End of Basis
Basis set
N.CC-PVTZ.Dunning.10s5p2d1f.4s3p2d1f..
N 0.0000000000 0.0000000000 2.4925356000
End of Basis
End of Input
&SCF &END
Title
Boron Nitride molecule
OCCUPIED
9 1 1 0
OCCNumber
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0
2.0
Iterations
30
End of Input
&RASSCF &END
Title
Boron Nitride molecule
NACTEL
8 0 0
Inactive
7 0 0 0
Ras2
3 2 2 0
Symmetry
1
Spin
1.5
Lumorb
End of Input
&ALASKA &END
End of input
&SLAPAF &END
Internal coordinates
c1 = Bond B1 N
c2 = Bond N B2
c3 = Bond B2 B3
a1 = Angle B1 N B2
a2 = Angle N B2 B3
Vary
c1
c2
c3
a1
a2
End of Internal
End of Input
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