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There will be an output written to file bsse_out.
In this file, you will find all individual energies computed which
were used to calculate the last cp-corrected energy. The same
holds true for the last gradients, which are written to
grad_out.
bsse_out.initial , grad_out.initial
control.initial , and coord.initial
are the files from the first iteration of the (tentative)
geometry optimization. Otherwise, you will find all the last full
output files, like dscf.out.dimer,
rimp2.out.dimer, dscf.out.A_ghostB and so on
in the main directory, these should be self-explanatory.
The program also keeps all outputs from STATPT
or RELAX in the files statpt.out.x or relax.out.x.
The convergence is signalled
by the file converged; otherwise, you should find
the file not.converged within your working directory. If
JOBBSSE finds a file named stop or STOP in the
working directory, JOBBSSE will stop after the present step has
terminated. You can create stop by the command
touch stop.
The convergence criteria and their current values
are written out at the not.converged file.
Next: Hartree-Fock and DFT Calculations
Up: Counterpoise-Corrections using the JOBBSSE
Previous: Options
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TURBOMOLE V5-9-1