Error in ctp_tools
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abhishek aggarwal
May 19, 2017, 3:15:34 PM5/19/17
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Hi all,
I am using this command .
ctp_tools -e coupling -o options.xml
As suggested in an existing topic , I have removed the lines
" Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100)." and
" ISph on Nord Re0 Alpha Xe Ye Ze"
but it is showing this error :
Registered coupling
Initializing tools
... coupling
Evaluating tools
... coupling
... ... Reading MOs from ab.orb
... ... Energy levels: 128
... ... Basis set size: 128
... ... GAUSSIAN: done reading MOs
... ... Reading MOs from cd.orb
... ... Energy levels: 173
... ... Basis set size: 173
... ... GAUSSIAN: done reading MOs
... ... Reading MOs from abcd.orb
... ... Energy levels: 301
... ... Basis set size: 301
... ... GAUSSIAN: done reading MOs
... ... GAUSSIAN: parsing ab.log
... ... Basis functions: 128
... ... Alpha electrons: 29
... ... Occupied levels: 29
... ... Unoccupied levels: 99
... ... Getting charges
... ... Getting the coordinates
... ... QM energy 0
... ... QM energy -10729.1
... ... Done parsing
... ... GAUSSIAN: parsing cd.log
... ... Basis functions: 173
... ... Alpha electrons: 39
... ... Occupied levels: 39
... ... Unoccupied levels: 134
... ... Getting charges
... ... Getting the coordinates
... ... QM energy 0
... ... QM energy -14745.3
... ... Done parsing
... ... GAUSSIAN: parsing abcd.log
... ... Basis functions: 301
... ... Alpha electrons: 68
... ... Occupied levels: 68
... ... Unoccupied levels: 233
... ... Getting charges
... ... Getting the coordinates
... ... QM energy 0
... ... QM energy -25474.6
... ... Done parsing
... ... Trimming virtual orbitals A:99->29
... ... Trimming virtual orbitals B:134->39
... ... Calculating electronic couplings
... ... Levels:Basis A[58:128] B[78:173]
... ... Constructing direct product AxB [136x301] (0.005228s)
... ... Projecting dimer onto monomer orbitalsOverlap matrix is not storedFailed to evaluate integralsCheck failed in file /usr/local/include/boost/numeric/ublas/functional.hpp at line 1373:
i < size_i
an error occurred:
bad index
The related files are attached .
Please help.
Thank You,
Björn
May 19, 2017, 3:20:28 PM5/19/17
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It seems you are missing the overlap matrix of atomic orbitals in the log file of the dimer abcd.log. Just as the error message "Overlap matrix is not stored" indicates in a somewhat hidden way.
Repeat the Gaussian job with iop(3/33=1) and try ctp_tools again.
- Bjoern
abhishek aggarwal
May 20, 2017, 2:34:00 PM5/20/17
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Yeah , now it works fine.
Thanks a lot for quick reply.
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