Posted by Lukas F. Pasteka on August 03, 2010 at 15:59:39:
In Reply to: Re: CASPT2 crash, rc=174? posted by Per Ake Malmqvist on August 03, 2010 at 12:35:24:
Professor Malmqvist,
thank you for concerning with this. I'm using Molcas 7.3 patchlevel 421. This is the first part of my input file that gives the mentioned error:
&SEWARD &END
Title
acetone
Symmetry
Y
Basis set
C.aug-cc-pVTZ.....
C1 0.000000 0.000000 1.537608 Angstrom
C2 1.370526 0.000000 2.040498 Angstrom
C3 -1.370526 0.000000 2.040498 Angstrom
End of basis
Basis set
O.aug-cc-pVTZ.....
O 0.000000 0.000000 0.029014 Angstrom
End of basis
Basis set
H.aug-cc-pVTZ.....
H1 1.288613 0.000000 3.133932 Angstrom
H2 1.922236 0.887450 1.726652 Angstrom
H3 -1.288613 0.000000 3.133932 Angstrom
H4 -1.922236 0.887450 1.726652 Angstrom
End of basis
End of input
&SCF &END
Title
acetone
Occupied
13 3
Thresholds
1.0d-12 5.0d-10 1.0d-07 1.0d-07
ITERations
70
Extract
End of input
&RASSCF &END
Title
acetone
Alter
6
1 9 13
1 14 30
1 15 43
1 16 48
1 17 51
2 4 6
Inactive
11 2
Ras2
6 2
nActEl
6 0 0
Symmetry
2
Spin
1
LevShift
1.0
CiRoot
1 1
1
THRS
1.0d-12 1.0d-07 1.0d-07
Tight
1.0d-06 5.0d-04
LumOrb
End of Input
&CASPT2 &END
MaxIter
70
Thresholds
1.0d-12 1.0d-10
Convergence
1.0d-10
Density matrix
End of Input
!cp $Project.JobIph $Project.JobOld
....
The input files continues with the FFPT, RASSCF and CASPT2 modules, but that is not important since it crashes at the first CASPT2 module as I have said before. Thank you for your help.
Lukas